Information card for entry 1543151

Structure parameters

• Chemical name: (1S,2S,3R,3aR,4R,7S,7aR)-2-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-3 -(prop-1-en-2-yl)-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoinden-1-ol
• Formula: C19 H30 O2
• Calculated formula: C19 H30 O2
• SMILES: O[C@]1([C@H]([C@H](C(=C)C)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1)CC(CO)(C)C)C.O[C@@]1([C@@H]([C@@H](C(=C)C)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1)CC(CO)(C)C)C
• Title of publication: Synthesis of (+)-Omphadiol and (+)-Pyxidatol C.
• Authors of publication: Parthasarathy, Gowrisankar; Eggert, Ulrike; Kalesse, Markus
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2320 - 2322
• a: 26.8752 ± 0.0002 Å
• b: 11.059 ± 0.0001 Å
• c: 12.0165 ± 0.0001 Å
• α: 90°
• β: 111.962 ± 0.003°
• γ: 90°
• Cell volume: 3312.28 ± 0.08 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No