Information card for entry 1501818

Structure parameters

• Formula: C29 H42 O5
• Calculated formula: C29 H42 O5
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](OC(=O)C)C[C@]2([C@H]1CC[C@@H]2[C@H](C)[C@@H]1OC(=O)[C@H](CC1)C)C)C
• Title of publication: Paraminabeolides A-F, cytotoxic and anti-inflammatory marine withanolides from the soft coral Paraminabea acronocephala.
• Authors of publication: Chao, Chih-Hua; Chou, Kuei-Ju; Wen, Zhi-Hong; Wang, Guey-Horng; Wu, Yang-Chang; Dai, Chang-Feng; Sheu, Jyh-Horng
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 1132 - 1141
• a: 13.846 ± 0.004 Å
• b: 6.1634 ± 0.0017 Å
• c: 15.497 ± 0.004 Å
• α: 90°
• β: 105.886 ± 0.015°
• γ: 90°
• Cell volume: 1272 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No