Information card for entry 7152176

Structure parameters

• Formula: C15 H11 Cl O2
• Calculated formula: C15 H11 Cl O2
• SMILES: Clc1ccc(cc1)[C@H]1CC(=O)Oc2ccccc12
• Title of publication: Rhodium-catalysed enantioselective synthesis of 4-arylchroman-2-ones.
• Authors of publication: Allen, Joseph C.; Kociok-Köhn, Gabriele; Frost, Christopher G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 32 - 35
• a: 5.4561 ± 0.0002 Å
• b: 7.8785 ± 0.0003 Å
• c: 14.0005 ± 0.0007 Å
• α: 90°
• β: 90.132 ± 0.002°
• γ: 90°
• Cell volume: 601.82 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No