Information card for entry 4036479

Structure parameters

• Formula: C17 H21 N3 O2
• Calculated formula: C17 H21 N3 O2
• SMILES: [C@@]1(CCC[C@@H](C)N1C(=O)N(C)C)(C(=O)c1ccccc1)C#N.[C@]1(CCC[C@H](C)N1C(=O)N(C)C)(C(=O)c1ccccc1)C#N
• 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: 9.0012 ± 0.0009 Å
• b: 11.5929 ± 0.0011 Å
• c: 15.911 ± 0.0017 Å
• α: 90°
• β: 106.194 ± 0.001°
• γ: 90°
• Cell volume: 1594.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No