Information card for entry 2010411

Structure parameters

• Formula: C16 H20 O3 S
• Calculated formula: C16 H20 O3 S
• SMILES: S(=O)(c1ccc(cc1)C)C1=C(O[C@]2(OCCC2)CC1)C
• Title of publication: (5S,SS)-7-Methyl-8-p-toluenesulfinyl-1,6-dioxaspiro[4.5]dec-7-ene
• Authors of publication: R. Retoux; P. Hayes; C. Maignan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Pages of publication: 93 - 94
• a: 7.968 ± 0.0014 Å
• b: 8.1104 ± 0.0011 Å
• c: 23.761 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1535.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1337
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No