Information card for entry 1552677

Structure parameters

• Common name: Au-14
• Chemical name: (1S,3aS,3bR,5S,5aS,6S,7S,10aR,10bS)-1-isopropyl-3a,5a,10b-trimethyl-8-methylene-1,2,3,3a,3b,4,5,5a,6,7,8,9,10,10a,10b,11-hexadecahydrocyclohepta[a]cyclopenta[f]naphthalene-5,6,7-triol
• Formula: C25 H40 O3
• Calculated formula: C25 H40 O3
• SMILES: O[C@@H]1[C@@]2(C)[C@H](O)[C@@H](O)C(=C)CC[C@@H]2[C@@]2([C@@H](C1)[C@]1(C(=CC2)[C@@H](CC1)C(C)C)C)C
• Title of publication: Asperunguisins A-F, Cytotoxic Asperane Sesterterpenoids from the Endolichenic Fungus Aspergillus unguis.
• Authors of publication: Li, Yue-Lan; Gao, Yun; Liu, Chun-Yu; Sun, Chun-Jing; Zhao, Zun-Tian; Lou, Hong-Xiang
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 1527 - 1534
• a: 7.1434 ± 0.0005 Å
• b: 12.5507 ± 0.0007 Å
• c: 24.8837 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2230.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1441
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.3165
• Weighted residual factors for all reflections included in the refinement: 0.333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No