Information card for entry 4036477

Structure parameters

• Formula: C19 H24 N2 O3
• Calculated formula: C19 H24 N2 O3
• SMILES: [C@@]1(CCC[C@@H](C)N1C(=O)OC(C)(C)C)(C#N)C(=O)c1ccccc1.[C@]1(CCC[C@H](C)N1C(=O)OC(C)(C)C)(C#N)C(=O)c1ccccc1
• Title of publication: Stereochemical Course of Deprotonation-Acylation of N-Boc- and N-Carbamoyl-2-cyano-6-methylpiperidines.
• Authors of publication: Kotomori, Yuri; Sasaki, Michiko; Kawahata, Masatoshi; Yamaguchi, Kentaro; Takeda, Kei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 11013 - 11020
• a: 9.631 ± 0.003 Å
• b: 14.176 ± 0.004 Å
• c: 13.662 ± 0.004 Å
• α: 90°
• β: 107.142 ± 0.003°
• γ: 90°
• Cell volume: 1782.4 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0663
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No