Information card for entry 4025829

Structure parameters

• Formula: C21 H23 Cl N2
• Calculated formula: C21 H23 Cl N2
• SMILES: ClC[C@@H]1N(CC[C@](C1)(C#N)c1ccccc1)Cc1ccc(cc1)C.ClC[C@H]1N(CC[C@@](C1)(C#N)c1ccccc1)Cc1ccc(cc1)C
• 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: 12.3116 ± 0.0003 Å
• b: 8.753 ± 0.0002 Å
• c: 17.0047 ± 0.0004 Å
• α: 90°
• β: 92.3122 ± 0.0003°
• γ: 90°
• Cell volume: 1830.99 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No