Information card for entry 1552676

Structure parameters

• Common name: Au-46
• Chemical name: (1S,3aS,3bR,5S,5aS,6S,7R,8R,10aR,10bS)-1-isopropyl-3a,5a,8,10b-tetramethyl-1,2,3,3a,3b,4,5,5a,6,7,8,9,10,10a,10b,11-hexadecahydro-6,8-epoxycyclohepta[a]cyclopenta[f]naphthalene-5,7-diol
• Formula: C26 H41 Cl3 O3
• Calculated formula: C26 H41 Cl3 O3
• SMILES: ClC(Cl)Cl.O[C@H]1C[C@H]2[C@]3(C(=CC[C@@]2([C@@H]2[C@@]1([C@H]1[C@@H](O)[C@](CC2)(C)O1)C)C)[C@H](C(C)C)CC3)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: 7.6111 ± 0.0003 Å
• b: 14.1236 ± 0.0006 Å
• c: 25.26 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2715.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No