Information card for entry 4021696

Structure parameters

• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• SMILES: O1CCOC1CC[C@H]1[C@H](N(C1)c1ccc(cc1)OC)c1ccccc1.O1CCOC1CC[C@@H]1[C@@H](N(C1)c1ccc(cc1)OC)c1ccccc1
• Title of publication: N,N'-Carbonyldiimidazole-Mediated Cyclization of Amino Alcohols to Substituted Azetidines and Other N-Heterocycles
• Authors of publication: Renata Marcia de Figueiredo; Roland Fröhlich; Mathias Christmann
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4147 - 4154
• a: 11.465 ± 0.001 Å
• b: 11.569 ± 0.002 Å
• c: 14.849 ± 0.002 Å
• α: 110.7 ± 0.01°
• β: 91.91 ± 0.01°
• γ: 96.29 ± 0.01°
• Cell volume: 1825.8 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No