Information card for entry 1545499

Structure parameters

• Chemical name: Ethyl 3-[3-amino-4-methylamino-<i>N</i>-(pyridin-2-yl)benzamido]propanoate
• Formula: C18 H22 N4 O3
• Calculated formula: C18 H22 N4 O3
• SMILES: O=C(c1cc(N)c(NC)cc1)N(c1ncccc1)CCC(=O)OCC
• Title of publication: Ethyl 3-[3-amino-4-methylamino-<i>N</i>-(pyridin-2-yl)benzamido]propanoate
• Authors of publication: Wen, Gao-Ju; Wang, Ming-Xin; Gu, Lian-Shuai
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x161941
• a: 8.338 ± 0.0017 Å
• b: 10.435 ± 0.002 Å
• c: 10.885 ± 0.002 Å
• α: 102.95 ± 0.03°
• β: 97.94 ± 0.03°
• γ: 97.51 ± 0.03°
• Cell volume: 901.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1126
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes