Information card for entry 1517384

Structure parameters

• Formula: C28 H36 O9
• Calculated formula: C28 H36 O9
• SMILES: C1CC[C@@]([C@@H]2CC=C3[C@@H]([C@@]12C)C[C@@]12[C@@H](C(=O)[C@]4([C@@H]([C@@]1(C3)OC(=O)C)O4)COC(=O)C)O2)(C)COC(=O)C
• Title of publication: Cytotoxic and Antibacterial Quinone Sesquiterpenes from a Myrothecium Fungus.
• Authors of publication: Fu, Ying; Wu, Ping; Xue, Jinghua; Wei, Xiaoyi
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 1791
• a: 8.99959 ± 0.00015 Å
• b: 9.16301 ± 0.00014 Å
• c: 15.8136 ± 0.0003 Å
• α: 90°
• β: 100.223 ± 0.0017°
• γ: 90°
• Cell volume: 1283.34 ± 0.04 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: 0.032
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No