Information card for entry 4023295

Structure parameters

• Common name: jrc2491n
• Formula: C24 H35 Cl N2 O3
• Calculated formula: C24 H35 Cl N2 O3
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](c1c2cc(c(c1)C)Cl)C(C)(C)NC(=O)C
• Title of publication: Synthesis of a Tertiary Carbinamide via a Novel Rh-Catalyzed Asymmetric Hydrogenation
• Authors of publication: John Limanto; C. Scott Shultz; Benjamin Dorner; Richard A. Desmond; Paul N. Devine; Shane W. Krska
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1639 - 1642
• a: 9.5172 ± 0.0017 Å
• b: 15.659 ± 0.003 Å
• c: 17.026 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2537.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0641
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No