Information card for entry 2234560

Structure parameters

• Chemical name: <i>tert</i>-Butyl 6-amino-5-cyano-2-(2-methoxyethyl)nicotinate
• Formula: C14 H19 N3 O3
• Calculated formula: C14 H19 N3 O3
• SMILES: COCCc1nc(N)c(cc1C(=O)OC(C)(C)C)C#N
• Title of publication: <i>tert</i>-Butyl 6-amino-5-cyano-2-(2-methoxyethyl)nicotinate
• Authors of publication: Chen, Yi-Ning; Zhao, Xing-Dong; Deng, Jie; Li, Qin-Geng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1375
• a: 10.1155 ± 0.0004 Å
• b: 15.2482 ± 0.0005 Å
• c: 19.4882 ± 0.0006 Å
• α: 90°
• β: 99.853 ± 0.003°
• γ: 90°
• Cell volume: 2961.58 ± 0.18 ų
• Cell temperature: 129.9 K
• Ambient diffraction temperature: 129.9 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes