Information card for entry 8106083

Structure parameters

• Formula: C19 H27 N3 O6
• Calculated formula: C19 H27 N3 O6
• SMILES: c1(cc(ccc1)C(=O)N/N=C/c1c(c(c(C(=O)OCC)[nH]1)C)C)O.CCO.O
• Title of publication: Crystal structure of ethyl (E)-5-((2-(3-hydroxybenzoyl)hydrazono)methyl)-3,4-dimethyl-1H-pyrrole-2-carboxylate – water – ethanol (1/1/1), C19H27N3O6
• Authors of publication: Lv, Liangjun; Hao, Zhengli; Lin, Long; Wang, Yuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 155 - 156
• a: 8.132 ± 0.007 Å
• b: 8.762 ± 0.007 Å
• c: 30.22 ± 0.03 Å
• α: 90°
• β: 97.189 ± 0.017°
• γ: 90°
• Cell volume: 2136 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1308
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No