Information card for entry 2228498
Chemical name |
7-Chloro-1,5-dipropargyl-1<i>H</i>-1,5-benzodiazepine- 2,4(3<i>H</i>,5<i>H</i>)-dione |
Formula |
C15 H11 Cl N2 O2 |
Calculated formula |
C15 H11 Cl N2 O2 |
SMILES |
Clc1cc2N(C(=O)CC(=O)N(c2cc1)CC#C)CC#C |
Title of publication |
7-Chloro-1,5-dipropargyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione |
Authors of publication |
Dardouri, Rachid; Kandri Rodi, Youssef; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
12 |
Pages of publication |
o3228 |
a |
10.7755 ± 0.0003 Å |
b |
7.658 ± 0.0002 Å |
c |
16.7221 ± 0.0005 Å |
α |
90° |
β |
103.621 ± 0.001° |
γ |
90° |
Cell volume |
1341.08 ± 0.07 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
5 |
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 |
0.0742 |
Residual factor for significantly intense reflections |
0.0584 |
Weighted residual factors for significantly intense reflections |
0.1609 |
Weighted residual factors for all reflections included in the refinement |
0.1723 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.067 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2228498.html