Information card for entry 2216129

Structure parameters

• Chemical name: Ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)nicotinate
• Formula: C16 H14 N4 O5
• Calculated formula: C16 H14 N4 O5
• SMILES: c1(c(c(c(nc1C)Oc1c(cccc1)N(=O)=O)C#N)N)C(=O)OCC
• Title of publication: Ethyl 4-amino-5-cyano-2-methyl-6-(2-nitrophenoxy)nicotinate
• Authors of publication: Qing-Yun Ren; Hong-Wu He; Yong-Yan Yao; Yu-Cheng Gu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4320 - o4320
• a: 7.9831 ± 0.0006 Å
• b: 8.8661 ± 0.0007 Å
• c: 12.2797 ± 0.001 Å
• α: 69.012 ± 0.001°
• β: 86.342 ± 0.001°
• γ: 88.835 ± 0.001°
• Cell volume: 809.83 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes