Information card for entry 7111893

Structure parameters

• Formula: C27 H29 Ho0 N O3
• Calculated formula: C27 H29 N O3
• SMILES: OC([C@]1(N(C(=O)OC(C)(C)C)CC1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Regioselective functionalization of 2-arylazetidines: evaluating the ortho-directing ability of the azetidinyl ring and the alpha-directing ability of the N-substituent
• Authors of publication: Leonardo Degennaro; Marina Zenzola; Piera Trinchera; Laura Carroccia; Arianna Giovine; Giuseppe Romanazzi; Aurelia Falcicchio; Renzo Luisi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1698
• a: 12.246 ± 0.002 Å
• b: 6.725 ± 0.005 Å
• c: 14.229 ± 0.002 Å
• α: 90°
• β: 92.04 ± 0.11°
• γ: 90°
• Cell volume: 1171.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No