Information card for entry 4508900

Structure parameters

• Formula: C12 H18 O2 S
• Calculated formula: C12 H18 O2 S
• SMILES: S(=O)(C[C@H](O)C(C)C)c1ccc(cc1)C
• Title of publication: The Role of Organic Fluorine in the Supramolecular Assembly of Halogenated β-Hydroxysulphoxides Diastereomers
• Authors of publication: Asensio, Gregorio; Medio-Simon, Mercedes; Alemán, Pedro; de Arellano, Carmen Ramírez
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 2769
• a: 23.226 ± 0.005 Å
• b: 6.0154 ± 0.0012 Å
• c: 9.885 ± 0.002 Å
• α: 90°
• β: 114.92 ± 0.03°
• γ: 90°
• Cell volume: 1252.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.069
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No