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CIF Information Card
Information card for 7101742
7101741 << 7101742 >> 7101743Preview
|
Coordinates |
7101742.cif |
Structure parameters
| Formula | - C13 H18 Cl N O2 S - |
| Calculated formula | - C13 H18 Cl N O2 S - |
| Title of publication | Highly stereoselective chlorination of beta-substituted cyclic alcohols using PPh3-NCS: factors that control the stereoselectivity. |
| Authors of publication | Jaseer, E A; Naidu, Ajay B; Kumar, Sreehari S; Rao, R Koteshwar; Thakur, Krishna G; Sekar, G |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2007 |
| Journal issue | 8 |
| Pages of publication | 867 - 869 |
| a | 6.7769 ± 0.0004 Å |
| b | 9.7641 ± 0.0008 Å |
| c | 11.4462 ± 0.0008 Å |
| α | 76.916 ± 0.005° |
| β | 80.416 ± 0.004° |
| γ | 74.897 ± 0.004° |
| Cell volume | 707.58 ± 0.09 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.0757 |
| Residual factor for observed reflections | 0.0626 |
| Weighted residual factors for the observed reflections | 0.1578 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for observed reflections | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |