Information card for entry 8105767

Structure parameters

• Formula: C13 H15 N O5
• Calculated formula: C13 H15 N O5
• SMILES: O(C(=O)c1c(NC(=O)CC(C(=O)O)C)cccc1)C
• Title of publication: Isolation and crystal structure of 4-((2-(methoxycarbonyl)phenyl)amino)-2-methyl-4-oxobutanoic acid from Delphinium Grandiflorum, C13H15N1O5
• Authors of publication: Li, Guo-Qiang; Li, Yun-Yi; Zhao, Yi-Ting; Xu, Qing-Peng; Li, Yao-Lan; Wang, Guo-Cai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 521 - 522
• a: 7.9457 ± 0.0007 Å
• b: 8.719 ± 0.0009 Å
• c: 9.9964 ± 0.001 Å
• α: 100.254 ± 0.008°
• β: 100.036 ± 0.008°
• γ: 94.76 ± 0.008°
• Cell volume: 666.39 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0514
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No