Information card for entry 2204650
Chemical name |
6-Chloro-2,3,4,5-tetrahydro-7,8-dimethoxy-1-(4-methoxyphenyl)-1H-3-benzazepine |
Formula |
C19 H22 Cl N O3 |
Calculated formula |
C19 H22 Cl N O3 |
SMILES |
Clc1c(OC)c(OC)cc2c1CCNCC2c1ccc(OC)cc1 |
Title of publication |
6-Chloro-2,3,4,5-tetrahydro-7,8-dimethoxy-1-(4-methoxyphenyl)-1<i>H</i>-3-benzazepine |
Authors of publication |
Yan, Jizhong; Cheng, Dongping |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
12 |
Pages of publication |
o2268 - o2269 |
a |
9.1365 ± 0.0002 Å |
b |
9.3759 ± 0.0002 Å |
c |
10.9936 ± 0.0003 Å |
α |
113.675 ± 0.001° |
β |
92.35 ± 0.001° |
γ |
93.164 ± 0.002° |
Cell volume |
859.11 ± 0.04 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.0663 |
Residual factor for significantly intense reflections |
0.0441 |
Weighted residual factors for significantly intense reflections |
0.0988 |
Weighted residual factors for all reflections included in the refinement |
0.1066 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.006 |
Diffraction radiation wavelength |
0.71069 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2204650.html