Information card for entry 2218448

Structure parameters

• Chemical name: Methyl 3-amino-4-butanamido-5-methylbenzoate
• Formula: C13 H18 N2 O3
• Calculated formula: C13 H18 N2 O3
• SMILES: N(C(=O)CCC)c1c(cc(cc1N)C(=O)OC)C
• Title of publication: Methyl 3-amino-4-butanamido-5-methylbenzoate
• Authors of publication: Li, Xiang; Yuan, Lian-shan; Wang, Dan; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1063
• a: 10.547 ± 0.002 Å
• b: 16.258 ± 0.003 Å
• c: 8.43 ± 0.002 Å
• α: 90°
• β: 111.69 ± 0.03°
• γ: 90°
• Cell volume: 1343.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1098
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes