Information card for entry 4110556

Structure parameters

• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: O1[C@H](O)[C@@H]2[C@](C1)([C@@H]2C)c1ccccc1
• Title of publication: Enantioselective, Facially Selective Carbomagnesation of Cyclopropenes
• Authors of publication: Xiaozhong Liu; Joseph M. Fox
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 5600 - 5601
• a: 6.126 ± 0.002 Å
• b: 7.208 ± 0.003 Å
• c: 22.883 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1010.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No