Information card for entry 7158480

Structure parameters

• Formula: C22 H36 O4 S
• Calculated formula: C22 H36 O4 S
• SMILES: S(=O)(=O)(O[C@@H]1[C@]2(CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@H]1C)C)C
• Title of publication: On the mechanism of the dyotropic expansion of hydrindanes into decalins.
• Authors of publication: Santalla, Hugo; Nieto Faza, Olalla; Gómez, Generosa; Fall, Yagamare; López, Carlos Silva
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 1073 - 1079
• a: 9.8554 ± 0.0002 Å
• b: 15.7898 ± 0.0004 Å
• c: 26.9608 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4195.5 ± 0.17 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 all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No