Information card for entry 4101662

Structure parameters

• Formula: C15 H17 Br Cl2 O3
• Calculated formula: C15 H17 Br Cl2 O3
• SMILES: Brc1c(c([C@@H]([C@H]([C@H]2OC(=O)[C@H](C2)C)O)C(Cl)Cl)ccc1)C.Brc1c(c([C@H]([C@@H]([C@@H]2OC(=O)[C@@H](C2)C)O)C(Cl)Cl)ccc1)C
• Title of publication: Chemical and biological studies of nakiterpiosin and nakiterpiosinone.
• Authors of publication: Gao, Shuanhu; Wang, Qiaoling; Huang, Lily Jun-Shen; Lum, Lawrence; Chen, Chuo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Journal issue: 1
• Pages of publication: 371 - 383
• a: 22.958 ± 0.002 Å
• b: 7.2742 ± 0.0007 Å
• c: 18.915 ± 0.002 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3158.8 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No