Information card for entry 7151401

Structure parameters

• Formula: C16 H12 Cl2 O2
• Calculated formula: C16 H12 Cl2 O2
• SMILES: Clc1cc(C(=C\CC(=O)O)\c2ccccc2)ccc1Cl
• Title of publication: Asymmetric hydrogenation of a 4,4-diaryl-3-butenoate; a novel approach to sertraline
• Authors of publication: Lee T. Boulton; Ian C. Lennon; Raymond McCague
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 1094 - 1096
• a: 7.474 ± 0.004 Å
• b: 12.744 ± 0.004 Å
• c: 15.237 ± 0.003 Å
• α: 90°
• β: 91.49 ± 0.03°
• γ: 90°
• Cell volume: 1450.8 ± 0.9 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.157
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No