Information card for entry 4025830

Structure parameters

• Formula: C20 H23 Cl N2
• Calculated formula: C20 H23 Cl N2
• SMILES: Clc1ccc(CN2CC[C@@]3(C[C@H]2CNC3)c2ccccc2)cc1.Clc1ccc(CN2CC[C@]3(C[C@@H]2CNC3)c2ccccc2)cc1
• Title of publication: Synthesis of Stereodefined Piperidines from Aziridines and Their Transformation into Conformationally Constrained Amino Acids, Amino Alcohols and 2,7-Diazabicyclo[3.3.1]nonanes
• Authors of publication: Karel Vervisch; Matthias D'hooghe; Karl W. Törnroos; Norbert De Kimpe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7734 - 7744
• a: 6.0592 ± 0.0002 Å
• b: 9.4343 ± 0.0003 Å
• c: 14.8724 ± 0.0005 Å
• α: 103.031 ± 0.001°
• β: 92.865 ± 0.001°
• γ: 95.327 ± 0.001°
• Cell volume: 822.49 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No