Information card for entry 4101660

Structure parameters

• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: O1[C@@H]2C[C@@]3(C(=O)CC[C@H](O)[C@]13C=C2)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: 7.1261 ± 0.0003 Å
• b: 10.5633 ± 0.0005 Å
• c: 12.464 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 938.23 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No