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Information card for entry 1544791
Preview
| Coordinates | 1544791.cif |
|---|---|
| Structure factors | 1544791.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one |
|---|---|
| Formula | C22 H18 N2 O |
| Calculated formula | C22 H18 N2 O |
| SMILES | O=C1N(c2ccccc2N=C(C1)c1ccccc1)Cc1ccccc1 |
| Title of publication | 1-Benzyl-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one |
| Authors of publication | Essaghouani, Abdelhanine; Boulhaoua, Mohammed; Lahmidi, Sanae; El Hafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161988 |
| a | 14.6973 ± 0.0007 Å |
| b | 5.9179 ± 0.0003 Å |
| c | 19.8537 ± 0.0009 Å |
| α | 90° |
| β | 93.461 ± 0.001° |
| γ | 90° |
| Cell volume | 1723.67 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189169 (current) | 2016-12-17 | cif/ hkl/ Adding structures of 1544791 via cif-deposit CGI script. |
1544791.cif 1544791.hkl |
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Users of the data should acknowledge the original authors of the
structural data.