Information card for entry 4101658

Structure parameters

• Formula: C15 H18 Cl2 O3
• Calculated formula: C15 H18 Cl2 O3
• SMILES: ClC(Cl)[C@@H](c1ccccc1C)[C@H](O)[C@@H]1OC(=O)[C@@H](C1)C.ClC(Cl)[C@H](c1ccccc1C)[C@@H](O)[C@H]1OC(=O)[C@H](C1)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: 7 ± 0.0007 Å
• b: 17.7274 ± 0.0016 Å
• c: 12.3192 ± 0.0014 Å
• α: 90°
• β: 92.187 ± 0.004°
• γ: 90°
• Cell volume: 1527.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No