Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242695
Preview
| Coordinates | 2242695.cif |
|---|---|
| Structure factors | 2242695.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>Z</i>)-1-Butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
|---|---|
| Formula | C16 H20 N2 O2 |
| Calculated formula | C16 H20 N2 O2 |
| SMILES | O=C1N(c2ccccc2N/C(=C\C(=O)C)C1)CCCC |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (4<i>Z</i>)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
| Authors of publication | Chkirate, Karim; Sebbar, Nada Kheira; Hökelek, Tuncer; Krishnan, Damodaran; Mague, Joel T.; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 1669 - 1673 |
| a | 9.1132 ± 0.0006 Å |
| b | 12.6676 ± 0.0009 Å |
| c | 12.8164 ± 0.0009 Å |
| α | 91.344 ± 0.001° |
| β | 99.537 ± 0.001° |
| γ | 96.34 ± 0.001° |
| Cell volume | 1448.87 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0579 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1261 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211683 (current) | 2018-10-27 | cif/ hkl/ Adding structures of 2242695 via cif-deposit CGI script. |
2242695.cif 2242695.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.