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Information card for entry 2237768
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| Coordinates | 2237768.cif |
|---|---|
| Structure factors | 2237768.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-1-(2,4,4-trimethyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-1-yl)ethanone |
|---|---|
| Formula | C14 H19 Cl N2 O |
| Calculated formula | C14 H19 Cl N2 O |
| SMILES | C1(CC(C)N(c2ccccc2N1)C(=O)CCl)(C)C |
| Title of publication | 2-Chloro-1-(2,4,4-trimethyl-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-1-yl)ethanone |
| Authors of publication | Thiruselvam, V.; Rajakumari, D. Deepa; Akila, A.; Ponnuswamy, S.; Ponnuswamy, M. N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o874 |
| a | 10.3971 ± 0.0003 Å |
| b | 12.2589 ± 0.0003 Å |
| c | 11.0994 ± 0.0003 Å |
| α | 90° |
| β | 93.953 ± 0.001° |
| γ | 90° |
| Cell volume | 1411.33 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/77. |
2237768.cif 2237768.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237768.cif 2237768.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237768.cif 2237768.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237768.cif 2237768.hkl |
| 86432 | 2013-07-11 | cif/ Adding structures of 2237768 via cif-deposit CGI script. |
2237768.cif |
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Users of the data should acknowledge the original authors of the
structural data.