Information card for entry 2230276

Structure parameters

• Chemical name: Ethyl 5-{[(<i>E</i>)-2-(isonicotinoyl)hydrazinylidene]methyl}- 3,4-dimethyl-1<i>H</i>-pyrrole-2-carboxylate dihydrate
• Formula: C16 H22 N4 O5
• Calculated formula: C16 H22 N4 O5
• SMILES: O=C(N/N=C/c1[nH]c(c(c1C)C)C(=O)OCC)c1ccncc1.O.O
• Title of publication: Ethyl 5-{[(<i>E</i>)-2-(isonicotinoyl)hydrazinylidene]methyl}-3,4-dimethyl-1<i>H</i>-pyrrole-2-carboxylate dihydrate
• Authors of publication: Zhang, Zhao-Po; Wang, Yuan; Lu, Ming-Jia; Jia, Lei-Wei; Qiao, Hong-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1413
• a: 8.297 ± 0.004 Å
• b: 18.12 ± 0.006 Å
• c: 11.834 ± 0.004 Å
• α: 90°
• β: 91.814 ± 0.004°
• γ: 90°
• Cell volume: 1778.3 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes