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Information card for entry 1544214
Preview
| Coordinates | 1544214.cif |
|---|---|
| Structure factors | 1544214.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4<i>Z</i>)-1-Benzyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
|---|---|
| Formula | C19 H18 N2 O2 |
| Calculated formula | C19 H18 N2 O2 |
| Title of publication | (4<i>Z</i>)-1-Benzyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
| Authors of publication | Samba, Mohamed; Minnih, Mohamed Said; Ramli, Youssef; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161448 |
| a | 8.2829 ± 0.0002 Å |
| b | 13.8636 ± 0.0004 Å |
| c | 15.1292 ± 0.0004 Å |
| α | 72.328 ± 0.001° |
| β | 74.922 ± 0.001° |
| γ | 87.252 ± 0.001° |
| Cell volume | 1597.42 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544214.cif 1544214.hkl |
| 186804 | 2016-09-28 | cif/ hkl/ Adding structures of 1544214 via cif-deposit CGI script. |
1544214.cif 1544214.hkl |
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Users of the data should acknowledge the original authors of the
structural data.