Information card for entry 1549665
| Chemical name |
2-Methyl-4-(pyridin-2-yl)-3<i>H</i>-1,5-benzodiazepine |
| Formula |
C15 H13 N3 |
| Calculated formula |
C15 H13 N3 |
| SMILES |
N1=C(CC(=Nc2ccccc12)c1ncccc1)C |
| Title of publication |
2-Methyl-4-(pyridin-2-yl)-3<i>H</i>-1,5-benzodiazepine |
| Authors of publication |
El Ghayati, Lhoussaine; Ramli, Youssef; Moussaif, Ahmed; Koubachi, Jamal; Taha, Mohamed Labd; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication |
IUCrData |
| Year of publication |
2018 |
| Journal volume |
3 |
| Journal issue |
7 |
| Pages of publication |
x180953 |
| a |
5.9642 ± 0.0006 Å |
| b |
17.7004 ± 0.0017 Å |
| c |
11.3963 ± 0.0011 Å |
| α |
90° |
| β |
100.695 ± 0.001° |
| γ |
90° |
| Cell volume |
1182.2 ± 0.2 Å3 |
| Cell temperature |
100 ± 2 K |
| Ambient diffraction temperature |
100 ± 2 K |
| Number of distinct elements |
3 |
| Space group number |
14 |
| Hermann-Mauguin space group symbol |
P 1 21/n 1 |
| Hall space group symbol |
-P 2yn |
| Residual factor for all reflections |
0.0616 |
| Residual factor for significantly intense reflections |
0.0425 |
| Weighted residual factors for significantly intense reflections |
0.1027 |
| Weighted residual factors for all reflections included in the refinement |
0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.973 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/1549665.html
