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Information card for entry 2240932
Preview
| Coordinates | 2240932.cif |
|---|---|
| Structure factors | 2240932.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,2,4-Trimethyl-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>][1,4]diazepine hemihydrate |
|---|---|
| Formula | C12 H19 N2 O0.5 |
| Calculated formula | C12 H19 N2 O0.5 |
| SMILES | N1c2c(NC(CC1C)(C)C)cccc2.O |
| Title of publication | Crystal structure of 2,2,4-trimethyl-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>][1,4]diazepine hemihydrate |
| Authors of publication | Ezhilarasi, K. S.; Akila, A.; Ponnuswamy, S.; Revathi, B. K.; Usha, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o570 - o571 |
| a | 9.0548 ± 0.001 Å |
| b | 23.246 ± 0.002 Å |
| c | 11.5613 ± 0.0014 Å |
| α | 90° |
| β | 100.483 ± 0.003° |
| γ | 90° |
| Cell volume | 2392.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1067 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240932.cif 2240932.hkl |
| 152119 | 2015-07-16 | cif/ hkl/ Adding structures of 2240932 via cif-deposit CGI script. |
2240932.cif 2240932.hkl |
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Users of the data should acknowledge the original authors of the
structural data.