Information card for entry 7112067

Structure parameters

• Formula: C23 H19 Cl N2 O
• Calculated formula: C23 H19 Cl N2 O
• SMILES: Clc1ccc([C@@H](Cc2oc(nn2)c2ccccc2)c2ccc(cc2)C)cc1
• Title of publication: A second-generation ligand for the enantioselective rhodium-catalyzed addition of arylboronic acids to alkenylazaarenes
• Authors of publication: Iain D. Roy; Alan R. Burns; Graham Pattison; Boris Michel; Alexandra J. Parker; Hon Wai Lam
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2865
• a: 10.8341 ± 0.0004 Å
• b: 5.9521 ± 0.0002 Å
• c: 28.9285 ± 0.001 Å
• α: 90°
• β: 95.44 ± 0.003°
• γ: 90°
• Cell volume: 1857.07 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No