Information card for entry 4103555

Structure parameters

• Formula: C17 H15 Cl O2
• Calculated formula: C17 H15 Cl O2
• SMILES: Clc1c(O)c(C(=O)[C@@H]2[C@@](C2)(C)c2ccccc2)ccc1
• Title of publication: Enantioselective Desymmetrization of Cyclopropenes by Hydroacylation
• Authors of publication: Diem H. T. Phan; Kevin G. M. Kou; Vy M. Dong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16354 - 16355
• a: 5.7293 ± 0.0003 Å
• b: 22.6204 ± 0.0015 Å
• c: 22.0844 ± 0.0011 Å
• α: 90°
• β: 90.022 ± 0.003°
• γ: 90°
• Cell volume: 2862.1 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.1229
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No