Information card for entry 1515871

Structure parameters

• Formula: C23 H19 N O
• Calculated formula: C23 H19 N O
• SMILES: O[C@@H]1CCCc2c1nc(cc2)c1c2ccccc2cc2ccccc12
• Title of publication: Chiral pyridyl phosphinites with large aryl substituents as efficient ligands for the asymmetric iridium-catalyzed hydrogenation of difficult substrates
• Authors of publication: Woodmansee, David H.; Müller, Marc-André; Neuburger, Marcus; Pfaltz, Andreas
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 72
• a: 7.6503 ± 0.0002 Å
• b: 12.8616 ± 0.0004 Å
• c: 18.8654 ± 0.0006 Å
• α: 106.228 ± 0.001°
• β: 98.815 ± 0.002°
• γ: 101.265 ± 0.001°
• Cell volume: 1704.86 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No