Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241510
Preview
| Coordinates | 2241510.cif |
|---|---|
| Structure factors | 2241510.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-7,8-Dichloro-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one |
|---|---|
| Formula | C12 H10 Cl2 N2 O2 |
| Calculated formula | C12 H10 Cl2 N2 O2 |
| SMILES | c1(c(cc2c(c1)NC(=C\C(=O)C)/CC(=O)N2)Cl)Cl |
| Title of publication | Crystal structure of (<i>Z</i>)-7,8-dichloro-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one |
| Authors of publication | Lahmidi, Sanae; Essaghouani, Abdelhanine; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1059 - o1060 |
| a | 7.6789 ± 0.0004 Å |
| b | 13.2199 ± 0.0006 Å |
| c | 12.4129 ± 0.0007 Å |
| α | 90° |
| β | 102.561 ± 0.003° |
| γ | 90° |
| Cell volume | 1229.93 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241510.cif 2241510.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241510.cif 2241510.hkl |
| 174763 | 2016-01-22 | cif/ hkl/ Adding structures of 2241510 via cif-deposit CGI script. |
2241510.cif 2241510.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.