Information card for entry 8102807

Structure parameters

• Chemical name: ethyl 5-(-(2-hydroxyl-benzoylaminoimino)methyl)-3,4-dimethyl-1H-pyrrole-2- carboxylate ethanol 2-solvate, C~17~H~19~N~3~O~4~ . 2C~2~H~5~OH
• Formula: C21 H31 N3 O6
• Calculated formula: C21 H31 N3 O6
• SMILES: OCC.N(/N=C/c1[nH]c(c(C)c1C)C(=O)OCC)C(=O)c1ccccc1O.CCO
• Title of publication: Crystal structure of ethyl 5-((2-hydroxylbenzoylaminoimino)methyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate — ethanol (1:2), C17H19N3O4 · 2C2H5OH
• Authors of publication: Wei-Na Wu; Jian-Chao Shi; Xiao-Xia Li; Bao-Feng Qin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 725
• a: 10.4463 ± 0.0009 Å
• b: 10.6362 ± 0.0009 Å
• c: 11.0104 ± 0.0009 Å
• α: 75.36 ± 0.001°
• β: 84.69 ± 0.001°
• γ: 78.884 ± 0.001°
• Cell volume: 1160.19 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No