Information card for entry 2008929

Structure parameters

• Common name: isocurcumenol
• Chemical name: 3S-(3α,3aα,6α,8aβ)-Octahydro-3-methyl-8-methylene-5-(1-methylethylidene)- 6H-3a,6-epoxyazulen-6-ol
• Formula: C15 H22 O2
• Calculated formula: C15 H22 O2
• SMILES: O1[C@]2(O)CC(=C)[C@H]3[C@]1(C\C2=C(C)/C)[C@@H](C)CC3
• Title of publication: Absolute configuration of isocurcumenol
• Authors of publication: Jan W. Bats; Öhlinger, Stefan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1595 - 1598
• a: 12.0864 ± 0.0015 Å
• b: 12.0864 ± 0.0015 Å
• c: 7.9291 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1003.1 ± 0.2 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No