Information card for entry 4129585

Structure parameters

• Formula: C11 H11 I O2
• Calculated formula: C11 H11 I O2
• SMILES: [C@H]1(c2c(cccc2C[C@H]1C)I)C(=O)O
• Title of publication: Enantioselective Total Synthesis of (-)-Incarviatone A.
• Authors of publication: Hong, Benke; Li, Chao; Wang, Zhen; Chen, Jie; Li, Houhua; Lei, Xiaoguang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 11946 - 11949
• a: 8.6632 ± 0.001 Å
• b: 7.4512 ± 0.0008 Å
• c: 16.987 ± 0.002 Å
• α: 90°
• β: 91.269 ± 0.01°
• γ: 90°
• Cell volume: 1096.3 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No