Information card for entry 2240988

Structure parameters

• Chemical name: (3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>R</i>)-2,2,7-Trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
• Formula: C10 H16 O4
• Calculated formula: C10 H16 O4
• SMILES: O1[C@@H]2[C@H](OC1(C)C)C(=C[C@@H](O)[C@@H]2O)C
• Title of publication: Crystal structure and absolute configuration of (3a<i>S</i>,4<i>S</i>,5<i>R</i>,7a<i>R</i>)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
• Authors of publication: Macías, Mario A.; Suescun, Leopoldo; Pandolfi, Enrique; Schapiro, Valeria; Tibhe, Gaurao D.; Mombrú, Álvaro W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1013 - 1016
• a: 6.123 ± 0.0013 Å
• b: 7.5163 ± 0.0017 Å
• c: 23.347 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1074.5 ± 0.4 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes