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Information card for entry 4500468
Preview
| Coordinates | 4500468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Temazepam |
|---|---|
| Chemical name | 7-Chloro-1,3-dihydro-3-hydroxy-1-methyl-5-phenyl-2H-1,4-benzodiazepin- 2-one |
| Formula | C16 H13 Cl N2 O2 |
| Calculated formula | C16 H13 Cl N2 O2 |
| SMILES | N1(C(=O)C(N=C(c2cc(ccc12)Cl)c1ccccc1)O)C |
| Title of publication | Structural and Thermodynamic Features of Three Stable Crystal Forms of Temazepam: A Sedative Drug |
| Authors of publication | Jetti, Ram K. R.; Bhogala, Balakrishna R.; Gorantla, Asha R.; Karusula, Nageswara R.; Datta, Debashish |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 2039 |
| a | 9.789 ± 0.002 Å |
| b | 12.235 ± 0.002 Å |
| c | 13.586 ± 0.003 Å |
| α | 101.6 ± 0.03° |
| β | 104.53 ± 0.03° |
| γ | 98.76 ± 0.03° |
| Cell volume | 1507.3 ± 0.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0935 |
| Residual factor for significantly intense reflections | 0.0707 |
| Weighted residual factors for significantly intense reflections | 0.1932 |
| Weighted residual factors for all reflections included in the refinement | 0.2262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179535 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04. |
4500468.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500468.cif |
| 34504 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500467, 4500468 via cif-deposit CGI script. |
4500468.cif |
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Users of the data should acknowledge the original authors of the
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