Information card for entry 1555802

Structure parameters

• Formula: C21 H16 Cl2 O2
• Calculated formula: C21 H16 Cl2 O2
• SMILES: Clc1c(C(c2ccccc2)C(=O)c2ccccc2)ccc(OC)c1Cl
• Title of publication: Iron-Catalyzed α-Arylation of Deoxybenzoins with Arenes through an Oxidative Dehydrogenative Approach.
• Authors of publication: Chen, Tao; Li, Yi-Fan; An, Yang; Zhang, Fu-Min
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 4754 - 4757
• a: 10.0284 ± 0.0006 Å
• b: 17.8821 ± 0.0006 Å
• c: 10.2286 ± 0.0004 Å
• α: 90°
• β: 98.735 ± 0.004°
• γ: 90°
• Cell volume: 1813.01 ± 0.14 ų
• Cell temperature: 290.83 ± 0.1 K
• Ambient diffraction temperature: 290.83 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No