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Information card for entry 1546710
Preview
| Coordinates | 1546710.cif |
|---|---|
| Structure factors | 1546710.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2-Oxo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-1-yl)acetic acid |
|---|---|
| Formula | C17 H14 N2 O3 |
| Calculated formula | C17 H14 N2 O3 |
| SMILES | O=C1N(c2ccccc2N=C(C1)c1ccccc1)CC(=O)O |
| Title of publication | 2-(2-Oxo-4-phenyl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-1-yl)acetic acid |
| Authors of publication | Essaghouani, Abdelhanine; Boulhaoua, Mohammed; El Hafi, Mohamed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x170120 |
| a | 17.9752 ± 0.0008 Å |
| b | 17.4403 ± 0.0008 Å |
| c | 9.2472 ± 0.0004 Å |
| α | 90° |
| β | 102.892 ± 0.001° |
| γ | 90° |
| Cell volume | 2825.9 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1353 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199306 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 1546710 via cif-deposit CGI script. |
1546710.cif 1546710.hkl |
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Users of the data should acknowledge the original authors of the
structural data.