Information card for entry 7204452

Structure parameters

• Formula: C23 H31 Cl N2 O5
• Calculated formula: C23 H31 Cl N2 O5
• SMILES: Clc1nc([C@H](N[C@H](c2ccc(OC)cc2)C)CC(=O)OC(C)(C)C)ccc1OCOC
• Title of publication: Asymmetric synthesis of β-pyridyl-β-amino acid derivatives
• Authors of publication: Steven D. Bull; Stephen G. Davies; David J. Fox; Massimo Gianotti; Peter M. Kelly; Camille Pierres; Edward D. Savory; Andrew D. Smith
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 1858 - 1868
• a: 10.5644 ± 0.0002 Å
• b: 12.7699 ± 0.0003 Å
• c: 17.3731 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2343.74 ± 0.09 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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 significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No