Information card for entry 4508895

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: 9.3954 ± 0.0019 Å
• b: 5.3324 ± 0.0011 Å
• c: 12.688 ± 0.003 Å
• α: 90°
• β: 105.36 ± 0.03°
• γ: 90°
• Cell volume: 613 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No