Information card for entry 2239760
Chemical name |
4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-2-ol |
Formula |
C21 H18 N2 O4 |
Calculated formula |
C21 H18 N2 O4 |
SMILES |
O1[C@@H](O)[C@@H](N(c2c1cccc2)Cc1ccccc1N(=O)=O)c1ccccc1.O1[C@H](O)[C@H](N(c2ccccc12)Cc1c(N(=O)=O)cccc1)c1ccccc1 |
Title of publication |
4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2<i>H</i>-1,4-benzoxazin-2-ol |
Authors of publication |
Chouguiat, Louisa; Boulcina, Raouf; Bouacida, Sofiane; Merazig, Hocine; Debache, Abdelmadjid |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2014 |
Journal volume |
70 |
Journal issue |
8 |
Pages of publication |
o863 - o864 |
a |
12.7332 ± 0.0014 Å |
b |
14.2777 ± 0.0014 Å |
c |
19.003 ± 0.002 Å |
α |
90° |
β |
90° |
γ |
90° |
Cell volume |
3454.8 ± 0.6 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 2 K |
Number of distinct elements |
4 |
Space group number |
33 |
Hermann-Mauguin space group symbol |
P n a 21 |
Hall space group symbol |
P 2c -2n |
Residual factor for all reflections |
0.0512 |
Residual factor for significantly intense reflections |
0.0425 |
Weighted residual factors for significantly intense reflections |
0.1083 |
Weighted residual factors for all reflections included in the refinement |
0.1139 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.042 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2239760.html