Information card for entry 2240076

Structure parameters

• Chemical name: 1,3-Diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide
• Formula: C15 H20 O2 S
• Calculated formula: C15 H20 O2 S
• SMILES: S1(=O)(=O)[C@H]([C@H]2[C@H]([C@H]3C=C[C@@H]2C3)[C@H]1CC=C)CC=C
• Title of publication: Crystal structure of 1,3-diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide
• Authors of publication: Kotha, Sambasivarao; Gunta, Rama
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1163 - o1164
• a: 12.4412 ± 0.0017 Å
• b: 8.8472 ± 0.0013 Å
• c: 12.738 ± 0.002 Å
• α: 90°
• β: 97.069 ± 0.008°
• γ: 90°
• Cell volume: 1391.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes