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Information card for entry 2311150
Preview
| Coordinates | 2311150.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 7-Bromo-3,3-dibutyl-8-methoxy-2,3-dihydrobenzo[<i>b</i>][1,4]thiazepin-4(5<i>H</i>)-one |
|---|---|
| Formula | C18 H26 Br N O2 S |
| Calculated formula | C18 H26 Br N O2 S |
| SMILES | Brc1c(OC)cc2SCC(C(=O)Nc2c1)(CCCC)CCCC |
| Title of publication | 7-Bromo-3,3-dibutyl-8-meth-oxy-2,3-di-hydro-1,5-benzothia-zepin-4(5H)-one. |
| Authors of publication | Deepu, C. V.; Manjula, M.; Pampa, K. J.; Bhadregowda, D. G.; Lokanath, N. K. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 7 |
| Pages of publication | o1129 |
| a | 7.7844 ± 0.0018 Å |
| b | 11.251 ± 0.002 Å |
| c | 22.039 ± 0.006 Å |
| α | 90° |
| β | 98.199 ± 0.008° |
| γ | 90° |
| Cell volume | 1910.5 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0966 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311150.cif |
| 245622 | 2019-12-25 | cif/ Adding structures of 2311150 via cif-deposit CGI script. |
2311150.cif |
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Users of the data should acknowledge the original authors of the
structural data.