Information card for entry 4101657

Structure parameters

• Formula: C14 H16 Cl2 O3
• Calculated formula: C14 H16 Cl2 O3
• SMILES: ClC(Cl)[C@@H]([C@H](O)[C@H]1OC(=O)CC1)c1ccccc1C.ClC(Cl)[C@H]([C@@H](O)[C@@H]1OC(=O)CC1)c1ccccc1C
• 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: 9.0904 ± 0.0003 Å
• b: 10.349 ± 0.0003 Å
• c: 30.9898 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2915.41 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No