Information card for entry 1502471

Structure parameters

• Formula: C18 H15 Cl O
• Calculated formula: C18 H15 Cl O
• SMILES: Clc1ccc(/C=C2/C(=O)CC[C@@H]2c2ccccc2)cc1
• Title of publication: Kinetic resolution of hindered Morita-Baylis-Hillman adducts by Rh(I)-catalyzed asymmetric 1,4-addition/β-hydroxyelimination.
• Authors of publication: Wang, Yazhou; Feng, Xiangqing; Du, Haifeng
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4954 - 4957
• a: 6.025 ± 0.003 Å
• b: 8.067 ± 0.003 Å
• c: 14.859 ± 0.006 Å
• α: 90°
• β: 92.998 ± 0.007°
• γ: 90°
• Cell volume: 721.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0604
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No