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Information card for entry 2012192
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| Coordinates | 2012192.cif |
|---|---|
| Structure factors | 2012192.hkl |
| Original IUCr paper | HTML |
| Common name | trans-4-thia-1-decalinol p-bromobenzoate |
|---|---|
| Chemical name | trans-4-thia-1-decalinyl p-bromobenzoate |
| Formula | C16 H19 Br O2 S |
| Calculated formula | C16 H19 Br O2 S |
| SMILES | Brc1ccc(C(=O)O[C@@H]2CCS[C@H]3[C@H]2CCCC3)cc1 |
| Title of publication | π-Facial selectivities of diastereotopic ketones: <i>p</i>-bromobenzoates of 4-hetero-1-decalinols |
| Authors of publication | Parvez, Masood; Yadav, Veejendra K.; Balamurugan, Rengarajan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 9 |
| Pages of publication | 1084 - 1088 |
| a | 8.886 ± 0.002 Å |
| b | 5.3714 ± 0.0009 Å |
| c | 16.599 ± 0.003 Å |
| α | 90° |
| β | 92.7 ± 0.02° |
| γ | 90° |
| Cell volume | 791.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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