Information card for entry 2240830

Structure parameters

• Chemical name: 15,16-Epoxy-7β,9α-dihydroxylabdane-13(16),14-dien-6-one
• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: O[C@@]1([C@]2([C@H](C(=O)[C@@H](O)[C@@H]1C)C(CCC2)(C)C)C)CCc1ccoc1
• Title of publication: Crystal structure of 15,16-epoxy-7β,9α-dihydroxylabdane-13(16),14-dien-6-one
• Authors of publication: Singh, Vikram Dev; Kamni; Amina, Musarat; Al-Musayeib, Nawal; Anthal, Sumati; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o483 - o484
• a: 8.5757 ± 0.0007 Å
• b: 9.2957 ± 0.0008 Å
• c: 22.994 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1833 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0849
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes