Information card for entry 7101742

Structure parameters

• Formula: C13 H18 Cl N O2 S
• Calculated formula: C13 H18 Cl N O2 S
• SMILES: [C@@H]1(CCCC[C@H]1NS(=O)(=O)c1ccc(cc1)C)Cl.[C@H]1(CCCC[C@@H]1NS(=O)(=O)c1ccc(cc1)C)Cl
• 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 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No