Information card for entry 1513825

Structure parameters

• Formula: C28 H42 O6
• Calculated formula: C28 H42 O6
• SMILES: C1C[C@@H](C[C@]23[C@H](C(=O)C4=C([C@@]12C)[C@H]1C[C@@](C4=O)([C@H](C[C@@H]1O)[C@H](C)/C=C/[C@@H](C(C)C)C)C)O3)O.O
• Title of publication: Penicillitone, a Potent in Vitro Anti-inflammatory and Cytotoxic Rearranged Sterol with an Unusual Tetracycle Core Produced by Penicillium purpurogenum.
• Authors of publication: Xue, Jinghua; Wu, Ping; Xu, Liangxiong; Wei, Xiaoyi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1518 - 1521
• a: 8.47047 ± 0.0001 Å
• b: 14.19176 ± 0.00018 Å
• c: 21.8094 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.73 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No