Information card for entry 1545649
Chemical name |
(3<i>S</i>)-3,8-Dibromo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazapin-2-one |
Formula |
C15 H10 Br2 N2 O |
Calculated formula |
C15 H10 Br2 N2 O |
SMILES |
Brc1cc2NC(=O)C(Br)C(=Nc2cc1)c1ccccc1 |
Title of publication |
(3<i>S</i>)-3,8-Dibromo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazapin-2-one |
Authors of publication |
Essaghouani, Abdelhanine; Boulhaoua, Mohammed; Lahmidi, Sanae; Mohamed Abdelahi, Mohamed Mokhtar; Essassi, El Mokhtar; Mague, Joel T. |
Journal of publication |
IUCrData |
Year of publication |
2017 |
Journal volume |
2 |
Journal issue |
3 |
Pages of publication |
x170389 |
a |
7.8931 ± 0.0008 Å |
b |
9.9295 ± 0.001 Å |
c |
10.2411 ± 0.0011 Å |
α |
101.751 ± 0.001° |
β |
105.968 ± 0.002° |
γ |
109.482 ± 0.001° |
Cell volume |
687.77 ± 0.12 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 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 |
0.0326 |
Residual factor for significantly intense reflections |
0.0282 |
Weighted residual factors for significantly intense reflections |
0.0716 |
Weighted residual factors for all reflections included in the refinement |
0.0731 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.07 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/1545649.html