Information card for entry 4513973

Structure parameters

• Formula: C23 H19 N O
• Calculated formula: C23 H19 N O
• SMILES: n1cccc2cccc(c12)[C@@H](c1ccc(OC)cc1)c1ccccc1
• Title of publication: Rh(I)/NHC*-Catalyzed Site- and Enantioselective Functionalization of C(sp3)‒H Bonds Toward Chiral Triarylmethanes
• Authors of publication: Kim, Ju Hyun; Greßies, Steffen; Boultadakis-Arapinis, Mélissa; Daniliuc, Constantin; Glorius, Frank
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 7652
• a: 5.7336 ± 0.0001 Å
• b: 16.8181 ± 0.0005 Å
• c: 17.4381 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1681.53 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No