Information card for entry 8102542

Structure parameters

• Formula: C17 H24 N4 O4
• Calculated formula: C17 H24 N4 O4
• SMILES: [nH]1c(c(c(c1C(=O)OCC)C)C)/C=N/NC(=O)c1[nH]cc(c1C)C.O
• Title of publication: Crystal structure of ethyl 5-[(3,4-dimethyl-1H-pyrrole-2-carboxylimino)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate monohydrate, C17H22N4O3 · H2O
• Authors of publication: Yuan Wang; Wei-Na Wu; Rui-Qi Zhao; Qiu-Fen Wang; Bao-Feng Qin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 625
• a: 6.4444 ± 0.0006 Å
• b: 12.1465 ± 0.0011 Å
• c: 12.6768 ± 0.0011 Å
• α: 109.337 ± 0.001°
• β: 95.669 ± 0.001°
• γ: 105.285 ± 0.001°
• Cell volume: 884.13 ± 0.14 ų
• Cell temperature: 296 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No