Information card for entry 4122139

Structure parameters

• Formula: C22 H24 Br Cl3 O2
• Calculated formula: C22 H24 Br Cl3 O2
• SMILES: Brc1ccc(cc1)[C@@H](C(=O)OCC(Cl)(Cl)Cl)Cc1ccc(cc1)CCC(C)C
• Title of publication: Role of sterically demanding chiral dirhodium catalysts in site-selective C-h functionalization of activated primary C-h bonds.
• Authors of publication: Qin, Changming; Davies, Huw M. L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 27
• Pages of publication: 9792 - 9796
• a: 11.0837 ± 0.0014 Å
• b: 5.761 ± 0.0007 Å
• c: 18.212 ± 0.002 Å
• α: 90°
• β: 105.185 ± 0.0016°
• γ: 90°
• Cell volume: 1122.3 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No