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Information card for entry 1546707
Preview
| Coordinates | 1546707.cif |
|---|---|
| Structure factors | 1546707.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-2-Phenyl-4-styryl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine hemihydrate |
|---|---|
| Formula | C23 H21 N2 O0.5 |
| Calculated formula | C23 H21 N2 O0.5 |
| SMILES | O.C(=C\c1ccccc1)/C1=Nc2ccccc2NC(c2ccccc2)C1 |
| Title of publication | (<i>E</i>)-2-Phenyl-4-styryl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine hemihydrate |
| Authors of publication | Loughzail, Mohamed; Adardour, Mohamed; Dahaoui, Slimane; Baouid, Abdesselam |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x171070 |
| a | 22.1001 ± 0.0008 Å |
| b | 6.7624 ± 0.0002 Å |
| c | 24.5714 ± 0.0007 Å |
| α | 90° |
| β | 104.835 ± 0.003° |
| γ | 90° |
| Cell volume | 3549.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1538 |
| Weighted residual factors for all reflections included in the refinement | 0.1718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199303 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 1546707 via cif-deposit CGI script. |
1546707.cif 1546707.hkl |
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Users of the data should acknowledge the original authors of the
structural data.