Information card for entry 1540491

Structure parameters

• Formula: C20 H32 O3
• Calculated formula: C20 H32 O3
• SMILES: OC(=O)/C=C(\C)CC[C@@]1(C)[C@@H]2CCC=C([C@]2(C)CC[C@@H]1C)CO
• Title of publication: Labdane and Clerodane Diterpenoids from Colophospermum mopane.
• Authors of publication: Du, Kun; De Mieri, Maria; Neuburger, Markus; Zietsman, Pieter C.; Marston, Andrew; van Vuuren, Sandy F.; Ferreira, Daneel; Hamburger, Matthias; van der Westhuizen, Jan H.
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 2494 - 2504
• a: 14.0499 ± 0.0007 Å
• b: 17.2599 ± 0.0009 Å
• c: 31.2403 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7575.8 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0436
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9664
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No