Information card for entry 2241992

Structure parameters

• Chemical name: (3a<i>R</i>,3'a<i>R</i>,7a<i>S</i>,7'a<i>S</i>)-2,2,2',2'-Tetramethyl-3a,6,7,7a,3'a,6',7',7'a-octahydro-4,4'-bi[1,3-benzodioxolyl]
• Formula: C18 H26 O4
• Calculated formula: C18 H26 O4
• SMILES: C1CC=C(C2=CCC[C@H]3[C@@H]2OC(C)(C)O3)[C@H]2OC(C)(C)O[C@@H]12
• Title of publication: Crystal structure and absolute configuration of (3a<i>R</i>,3'a<i>R</i>,7a<i>S</i>,7'a<i>S</i>)-2,2,2',2'-tetramethyl-3a,6,7,7a,3'a,6',7',7'a-octahydro-4,4'-bi[1,3-benzodioxolyl], obtained from a Pd-catalyzed homocoupling reaction
• Authors of publication: Macías, Mario A.; Pandolfi, Enrique; Schapiro, Valeria; Silveira, Gustavo P.; Vilela, Guilherme D.; Suescun, Leopoldo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 81 - 84
• a: 6.2927 ± 0.0007 Å
• b: 17.9903 ± 0.0019 Å
• c: 7.2991 ± 0.0008 Å
• α: 90°
• β: 95.216 ± 0.004°
• γ: 90°
• Cell volume: 822.89 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes