Supporting Information
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1 Supporting Information Site Selective Electrophilic Cyclization Followed by Ring Opening: A Synthetic Route to pyrrolo[1,2-a]quinolines and Indolizines Trapti Aggarwal, Sonu Kumar, Devendra K. Dhaked, Rakesh K. Tiwari,, Prasad V. Bharatam and Akhilesh K. Verma,, * Synthetic Organic Chemistry Research Laboratory, Department of Chemistry, University of Delhi, Delhi, , India Department of Medicinal Chemistry, NIPER, Punjab (Mohali) India Department of Biomedical & Pharmaceutical Sciences, University of Rhode Island, Kingston, Rhode Island, USA averma@acbr.du.ac.in Page 1. X-ray crystallographic data of compound 6a and 9b S2-S4 2. Computational details S4-S8 3. Refernces S8-S9 4. Copies of 1 H, 13 C NMR and HRMS S10-S166 S-1
2 Experimental Section X-ray crystallographic data The intensity data for 6a (CCDC ) was collected on an Oxford Xcalibur CCD diffractometer equipped with graphite monochromatic Mo-Ka radiation (λ = Ǻ) at 150(2) K. 1 A multi-scan correction was applied. The structure was solved by the direct methods using SIR-92 and refined by full-matrix least-squares refinement techniques on F 2 using SHELXL97. 2 The hydrogen atoms were placed into the calculated positions and included in the last cycles of the refinement. All calculations were done using Wingx software package. 3 Table I: Crystal data and structure refinement for compound 6a and 9b. Compound 6a Compound 9b Molecular formula C 27 H 19 NO 2 C 24 H 18 I N O 3 Formula weight Temperature 150(2) K 150(2) K Wavelength Å Å Crystal system Monoclinic Monoclinic Space group P 21/c C 2/c a (10) Å (16) Å b (5) Å (3) Å c (3) Å (8) Å α β (8) (4) γ Volume (3) Å (3) Å3 Z 4 8 S-2
3 Density (calculated) Mg/m Mg/m3 Absorption coefficient mm mm-1 F(000) Crystal size 0.25 x 0.22 x 0.20 mm x 0.12 x 0.10 mm3 Theta range for data collection 3.08 to to Index ranges -13 h 14, -6 k 6, -36 l h 37, -9 k 9, -21 l 21 Reflections collected Independent reflections 3355 [R(int) = ] 3902 [R(int) = ] Completeness to theta = % 99.8 % Absorption correction Multi-scan Multi-scan Max. and min. transmission and and Refinement method Full-matrix least-squares on F2 Full-matrix leastsquares on F2 Data / restraints / parameters 3355 / 0 / / 0 / 264 Goodness-of-fit on F Final R indices R1 = , wr2 = R1 = , wr2 = [I>2sigma(I)] a, b R indices (all data) R1 = , wr2 = R1 = , wr2 = Largest diff. peak and hole and e.å and e.å-3 a R = ( Fo Fc )/ Fo ; b R W = { [w(f o 2 F c 2 ) 2 ]/ [w(f o 2 ) 2 ]} 1/2 carbonyl groups, which could be useful for the medicinal utility of the molecule. 4e S-3
4 Figure S1. X-ray crystallographic ORTEP drawings of compound 6a drawn at the 50% probability level. Figure S2. X-Ray crystallographic ORTEP drawing of compound 9b. Computational details All ab initio Molecular Orbital 4 and Density Functional Theory 5 calculations have been carried out using the Gaussian03 package. 6 Complete geometry optimization have been carried out using the B3LYP functional 7 with the 6-31+G(d,) basis set for H, C, N and O atoms, and LAN2LDZ basis set for Ag. Analytical frequencies were estimated for all optimized geometries at same levels to characterize each stationary point as either minima or transition states. Each transition state has only one imaginary frequency so that frequency calculation were conducted to check for the presence of a single imaginary frequency and to obtain Zero Point vibrational Energies (ZPE). The calculated ZPE values have been scaled by a factor for B3LYP methods. 8 S-4
5 AgNO 3 # opt=maxcyc=200 freq=noraman b3lyp gen pop=nbo pseudo=card \\AgNO 3 \\0,1\Ag, , , \O, , , \O, , , \N, , , \O, , , \\Version=EM64L-G03RevE.01\State=1-A\HF= \RMSD=6.669e-09\RMSF=4.800e-05\Thermal=0.\Dipole= , , # opt=cartesian freq=noraman b3lyp/6-31+g(d)\\3\\0,1\c, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \O, , , \H, , , \C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \ C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \H, , , \O, , , \N, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G03RevE.01\State=1-A\HF= \RMSD=8.59 1e-09\RMSF=6.235e-05\Thermal=0.\Dipole= , , PRC # freq=noraman b3lyp gen pop=nbo pseudo=card SCF=(MaxCycle=500)\\ PRC\\0,1\C, , , \C, , , \C, , , \C, , , \C, , , \H, , ,-1.011\H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \O, , , \H, , , \C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \H,6.7533, , \O, , , \Ag, , ,-0.7 S-5
6 46306\N, , , \O, , , \O, , , \O, , , \N, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \\ Version=EM64L-G09RevB.01\State=1-A\HF= \RMSD=9.000e-09\RMSF =2.690e-05\ZeroPoint= \Thermal= \Dipole= , , \ TS1 # opt=(calcfc,ts,noeigentest,cartesian) freq=noraman b3lyp gen pop=nbo p seudo=card\\ts-1\\0,1\c, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \O, , , \H, , , \C, , , \C, , , \C, , , \C, , , \C, , , \ C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \H, , , \O, , , \Ag, , , \N, , , \O, , , \O, , , \O, , , \N, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G03RevE.01\State=1-A\HF= \RMSD=8.808e-09\RMSF=2.431e-06\Thermal=0.\Dipole= , , TS2 \0\\# opt=(calcfc,ts,noeigentest) freq=noraman b3lyp gen pop=nbo pseud o=card nosymm\\ts-2\\0,1\c, , , \ C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , ,-0. S-6
7 \H, , , \O, , , \H, , , \C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \H, , , \O, , , \Ag, , , \N, , , \O, , , \O, , , \O, , , \N, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\HF= \RMSD= 3.013e-09\RMSF=2.565e-06\Dipole= , , INT-1 # opt freq=noraman b3lyp gen pop=nbo pseudo=card nosymm\\int-1\\0,1\c, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \O, , , \H, , , \C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \H, , , \O, , , \Ag, , , \N, , , \O, , , \O, , , \O, , , \N, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\HF= \RMSD=2.353e-09\RMSF S-7
8 =5.652e-06\Dipole= , , INT-2 # opt=cartesian freq=noraman b3lyp gen pop=nbo pseudo=card nosymm \\INT-2\\0,1\C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \H, , , \C, , , \C, , , \C, , , \C, , , \H, , , \H, , , \O, , , \H, , , \C, , , \C, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \H, , , \O, , , \Ag, , , \N, , , \O, , , \O, , , \O, , , \N, , , \C, , , \C, , , \C, , , \C, , , \H, , , \C, , , \H, , , \C, , , \H, , , \H, , , \H, , , \\Version=EM64L-G09RevB.01\HF= \RMS D=2.468e-09\RMSF=7.966e-06\Dipole= , , References: 1. CrysAlisPro, Agilent Technologies, Version , Sheldrick, G. M., Acta Cryst. 2008, A64, Farrugia, L. J. WinGX Version , An integrated system of Windows Programs for the Solution, Refinement and Analysis of Single Crystal X-Ray Diffraction Data; Department of Chemistry, University of Glasgow, (a) Foresman, J. B.; Frisch, A. E. Exploring Chemistry with Electronic Structure Methods; Gaussian, Inc.: Pittsburgh, PA (b) Hehre, W. J., Radom, L., Schleyer, P. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, S-8
9 5. (a) Parr, R. G. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, (b) Pople, J. A.; Beveridge, D. L. Approximate Molecular Orbital Theory; McGraw-Hill Book: New York, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R., Montgomery, J. A. J.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, (a) Becke, A. D. J. Chem. Phys.1993, 98, (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 37, Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, S-9
10 2c 1 H NMR S-10
11 2c 13 C NMR S-11
12 N OMe O I 2i 1 H NMR Me S-12
13 N OMe O I 2i 13 C NMR Me S-13
14 4a 1 H NMR S-14
15 4a 13 C NMR S-15
16 4a HRMS +TOF MS: to min from Sample 1 (t339) of t339.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-16
17 4b 1 H NMR S-17
18 4b 13 C NMR S-18
19 4b HRMS +TOF MS: to min from Sample 1 (t344) of t344.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-19
20 4c 1 H NMR S-20
21 4c 13 C NMR S-21
22 4c HRMS +TOF MS: to min from Sample 1 (t340) of t340.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-22
23 4d 1 H NMR S-23
24 4d 13 C NMR S-24
25 4d HRMS +TOF MS: min from Sample 1 (11) of 11.wiff a= e-004, t0= e+001 R; (Turbo Spray) Max counts m/z, Da S-25
26 4e 1 H NMR S-26
27 4e 13 C NMR S-27
28 4e HRMS +TOF MS: to min from Sample 1 (s27) of s27.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-28
29 4h 1 H NMR S-29
30 OMe O N 4h C 4 H 9 13 C NMR S-30
31 OMe O N 4h C 4 H 9 HRMS +TOF MS: to min from Sample 1 (18) of 18.wiff a= e-004, t0= e+001 R; (Turbo Spray) Max counts m/z, Da S-31
32 4i 1 H NMR S-32
33 4i 13 C NMR S-33
34 4i HRMS +TOF MS: to min from Sample 1 of rrr1.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-34
35 4j 1 H NMR S-35
36 4j 13 C NMR S-36
37 4j HRMS +TOF MS: to min from Sample 1 (TuneSampleID) of tag348.wiff a= e-004, t0= e+001 (Turbo Spray) Max. 2.8e4 counts. 2.8e e4 2.4e4 2.2e4 2.0e4 1.8e4 1.6e4 1.4e4 1.2e4 1.0e m/z, Da S-37
38 4k 1 H NMR S-38
39 4k 13 C NMR S-39
40 4k HRMS +TOF MS: to min from Sample 1 of t4.wiff a= e-004, t0= e+001 (Turbo Spray) Max. 1.4e4 counts. 1.4e e4 1.2e4 1.1e4 1.0e m/z, Da S-40
41 4l 1 H NMR S-41
42 4l 13 C NMR S-42
43 4l HRMS +TOF MS: to min from Sample 1 (TuneSampleID) of t3.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-43
44 4o 1 H NMR S-44
45 4o 13 C NMR S-45
46 4o HRMS +TOF MS: min from Sample 1 of t3.wiff a= e-004, t0= e+001 (Turbo Spray) Max. 1.4e4 counts. 1.4e e4 1.2e4 1.1e4 1.0e m/z, Da S-46
47 4p 1 H NMR S-47
48 OMe O N Me 4p 13 C NMR S-48
49 OMe O N Me 4p HRMS +TOF MS: to min from Sample 1 (s006) of s006.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-49
50 4q 1 H NMR S-50
51 4q 13 C NMR S-51
52 4q HRMS +TOF MS: to min from Sample 1 of 39.wiff a= e-004, t0= e+001 R; (Turbo Spray) Max counts m/z, Da S-52
53 4r 1 H NMR S-53
54 4r 13 C NMR S-54
55 4r HRMS +TOF MS: min from Sample 1 (s29) of s29.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-55
56 4s 1 H NMR S-56
57 4s 13 C NMR S-57
58 4s HRMS +TOF MS: to min from Sample 1 (s30) of s30.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-58
59 4t 13 C NMR S-59
60 4t 13 C NMR S-60
61 4t HRMS +TOF MS: to min from Sample 1 (s28) of s28.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-61
62 4u 1 H NMR S-62
63 4u 13 C NMR S-63
64 4u HRMS +TOF MS: to min from Sample 1 of 37.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-64
65 6a 1 H NMR S-65
66 6a 13 C NMR S-66
67 6a HRMS +TOF MS: to min from Sample 2 (t341) of t341.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-67
68 6b 1 H NMR S-68
69 6b 13 C NMR S-69
70 6b HRMS +TOF MS: min from Sample 1 (t346) of t346.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-70
71 O N O S 6c 1 H NMR Me S-71
72 O N O S 6c 13 C NMR Me S-72
73 O N O S 6c HRMS Me +TOF MS: to min from Sample 1 (t338) of t338.wiff a= e-004, t0= e+001 (Turbo Spray) Max. 0.7 counts m/z, Da S-73
74 6d 1 H NMR S-74
75 6d 13 C NMR S-75
76 6d HRMS +TOF MS: to min from Sample 1 (2) of 2.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-76
77 O N O MeO 6e 1 H NMR S-77
78 O N O MeO 6e 13 C NMR S-78
79 O N O MeO 6e HRMS +TOF MS: to min from Sample 1 (t365) of t365.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-79
80 6f 1 H NMR S-80
81 6f 1 H NMR S-81
82 6f HRMS +TOF MS: to min from Sample 1 of r4.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-82
83 6g 1 H NMR S-83
84 6g 13 C NMR S-84
85 6g HRMS +TOF MS: to min from Sample 1 (t294) of t294.wiff a= e-004, t0= e+001 (Turbo Spray) Max. 9.3 counts m/z, Da S-85
86 6h 1 H NMR S-86
87 6h 13 C NMR S-87
88 6h HRMS +TOF MS: to min from Sample 1 (19) of 19.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-88
89 6i 1 H NMR S-89
90 6i 1 H NMR S-90
91 6i HRMS +TOF MS: to min from Sample 2 (t351) of t351.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-91
92 6j 13 H NMR S-92
93 O N O S C 4 H 9 6j 13 C NMR S-93
94 O N O S C 4 H 9 6j HRMS +TOF MS: to min from Sample 2 (t349) of t349.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-94
95 6k 1 H NMR S-95
96 6k 13 C NMR S-96
97 6k HRMS +TOF MS: min from Sample 2 (t356) of t356.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-97
98 6l 1 H NMR S-98
99 6k 1 H NMR S-99
100 6k HRMS +TOF MS: to min from Sample 2 (TuneSampleID) of 0.wiff a= e-004, t0= e+001 R; (Turbo Spray) Max counts m/z, Da S-100
101 6m 1 H NMR S-101
102 6m 13 C NMR S-102
103 6m HRMS +TOF MS: to min from Sample 1 of t2.wiff a= e-004, t0= e+001 (Turbo Spray) Max. 1.7e4 counts. 1.7e4 1.7e e4 1.5e4 1.4e4 1.3e4 1.2e4 1.1e4 1.0e m/z, Da S-103
104 6n 1 H NMR S-104
105 6n 13 C NMR S-105
106 6n HRMS +TOF MS: to min from Sample 3 of 1.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-106
107 6o 1 H NMR S-107
108 6o 13 C NMR S-108
109 6o HRMS +TOF MS: to min from Sample 2 (s50) of s50.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-109
110 7a 1 H NMR S-110
111 7a 13 C NMR S-111
112 7a HRMS +TOF MS: to min from Sample 1 (TuneSampleID) of 1.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-112
113 7b 1 H NMR S-113
114 7b 13 C NMR S-114
115 7b HRMS +TOF MS: to min from Sample 2 (t362) of t362.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-115
116 7c 1 H NMR S-116
117 7c 1 H NMR S-117
118 7c HRMS +TOF MS: min from Sample 2 (s34) of s34.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-118
119 7d 1 H NMR S-119
120 7d 13 C NMR S-120
121 7d HRMS +TOF MS: to min from Sample 1 (s35) of s35.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-121
122 7e 1 H NMR S-122
123 7e 13 C NMR S-123
124 7e HRMS +TOF MS: to min from Sample 1 (s33) of s33.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-124
125 8a 1 H NMR S-125
126 8a 13 C NMR S-126
127 8a HRMS +TOF MS: to min from Sample 2 of son113.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-127
128 N CHO O MeO 8b 1 H NMR I Me S-128
129 N CHO O MeO I Me 8b 13 C NMR S-129
130 N CHO O MeO I Me 8b HRMS +TOF MS: to min from Sample 1 of tag378a.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-130
131 8c 1 H NMR S-131
132 8c 13 C NMR S-132
133 8c HRMS +TOF MS: min from Sample 1 of t5wiff.wiff a= e-004, t0= e+001 (Turbo Spray) Max. 1.7e4 counts. 1.7e e4 1.5e4 1.4e4 1.3e4 1.2e4 1.1e4 1.0e m/z, Da S-133
134 8d 1 H NMR S-134
135 8d 13 C NMR S-135
136 8d HRMS +TOF MS: to min from Sample 2 (t333) of t333.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-136
137 8e 1 H NMR S-137
138 8e 13 C NMR S-138
139 8e HRMS +TOF MS: to min from Sample 1 of wiff a= e-004, t0= e+001 R; (Turbo Spray) Max counts m/z, Da S-139
140 8f 1 H NMR S-140
141 8f 13 C NMR S-141
142 8f HRMS +TOF MS: to min from Sample 1 of 23.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-142
143 8g 1 H NMR S-143
144 8g 13 C NMR S-144
145 8g HRMS +TOF MS: to min from Sample 1 of r7wiff.wiff a= e-004, t0= e+001 (Turbo Spray) Max. 1.6e4 counts. 1.6e e4 1.4e4 1.3e4 1.2e4 1.1e4 1.0e m/z, Da S-145
146 8h 1 H NMR S-146
147 8h 13 C NMR S-147
148 8h HRMS +TOF MS: to min from Sample 1 of son116.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-148
149 N CHO O I 8i 1 H NMR S-149
150 N CHO O I 8i 13 C NMR S-150
151 N CHO O I 8i HRMS +TOF MS: min from Sample 1 of tag378.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-151
152 8j 1 H NMR S-152
153 8j 13 C NMR S-153
154 8j HRMS +TOF MS: to min from Sample 1 of wiff a= e-004, t0= e+001 R; (Turbo Spray) Max counts m/z, Da S-154
155 9a 1 H NMR S-155
156 9a 13 C NMR S-156
157 9a HRMS +TOF MS: to min from Sample 1 of wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-157
158 9b 1 H NMR S-158
159 9b 13 C NMR S-159
160 9b HRMS +TOF MS: to min from Sample 2 of 22.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-160
161 N CHO O Me OMe 11 1 H NMR S-161
162 N CHO O Me OMe C NMR S-162
163 N CHO O Me OMe 11 HRMS +TOF MS: to min from Sample 1 (TuneSampleID) of son382.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-163
164 13 1 H NMR S-164
165 13 13 C NMR S-165
166 13 HRMS +TOF MS: to min from Sample 1 of 161.wiff a= e-004, t0= e+001 (Turbo Spray) Max counts m/z, Da S-166
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![= 0.23 mm 1 T = 296 K. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 174 parameters 1 restraint](/thumbs/82/86261699.jpg "= 0.23 mm 1 T = 296 K. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 174 parameters 1 restraint")
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![Z =4 Mo K radiation = 0.14 mm 1. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 238 parameters](/thumbs/94/121628584.jpg "Z =4 Mo K radiation = 0.14 mm 1. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections 238 parameters")
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![Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections. N2 H2N3 i 1.03 (2) 2.01 (2) 3.](/thumbs/78/76991761.jpg "Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections. N2 H2N3 i 1.03 (2) 2.01 (2) 3.")
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![= (2) V = (3) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections](/thumbs/93/111574053.jpg "= (2) V = (3) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections")
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![Z =4 Mo K radiation = 0.13 mm 1. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections](/thumbs/87/97188440.jpg "Z =4 Mo K radiation = 0.13 mm 1. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections")
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![= (3) V = (12) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections](/thumbs/81/83831312.jpg "= (3) V = (12) Å 3 Z =4 Mo K radiation. Data collection. Refinement. R[F 2 >2(F 2 )] = wr(f 2 ) = S = reflections")
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