Information card for entry 4028316

Structure parameters

• Formula: C17 H18 O S
• Calculated formula: C17 H18 O S
• SMILES: S1[C@H](C(O)(c2ccccc2)c2ccccc2)CCC1
• Title of publication: Enantioselective Synthesis of (Thiolan-2-yl)diphenylmethanol and Its Application in Asymmetric, Catalytic Sulfur Ylide-Mediated Epoxidation
• Authors of publication: Hsin-Yi Wu; Chih-Wei Chang; Rong-Jie Chein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5788 - 5793
• a: 21.2731 ± 0.0016 Å
• b: 5.6491 ± 0.0005 Å
• c: 12.1122 ± 0.0008 Å
• α: 90°
• β: 98.13 ± 0.002°
• γ: 90°
• Cell volume: 1440.94 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No