Information card for entry 4117437

Structure parameters

• Formula: C14 H20 O2 S
• Calculated formula: C14 H20 O2 S
• SMILES: S1(=O)(=O)[C@H](c2ccc(C(C)(C)C)cc2)CCC1
• Title of publication: Phosphorothioic Acids and Related Compounds as Surrogates for H2S-Synthesis of Chiral Tetrahydrothiophenes
• Authors of publication: Forest J. Robertson; Jimmy Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2775 - 2780
• a: 6.1292 ± 0.0003 Å
• b: 10.4615 ± 0.0004 Å
• c: 21.2155 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1360.35 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No