Information card for entry 1534348

Structure parameters

• Formula: C20 H32 O3
• Calculated formula: C20 H32 O3
• SMILES: OC(=O)/C=C(C)/CC[C@@]1(C)[C@@H]2CC[C@H]3O[C@@]3(C)[C@]2(C)CC[C@@H]1C
• 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: 33.5582 ± 0.0015 Å
• b: 7.4109 ± 0.0003 Å
• c: 14.7554 ± 0.0007 Å
• α: 90°
• β: 97.8284 ± 0.0018°
• γ: 90°
• Cell volume: 3635.4 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections included in the refinement: 0.0322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9679
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No