Information card for entry 2223589

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>'-(1,3-Benzodioxol-5-ylmethylene)nicotinohydrazide monohydrate
• Formula: C14 H13 N3 O4
• Calculated formula: C14 H13 N3 O4
• SMILES: N(=C\c1ccc2OCOc2c1)/NC(=O)c1cccnc1.O
• Title of publication: (<i>E</i>)-<i>N</i>'-(1,3-Benzodioxol-5-ylmethylene)nicotinohydrazide monohydrate
• Authors of publication: Bao, Feng-Yu; Zhang, Hai-Yan; Zhou, Ying-Xia; Hui, Su
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2331
• a: 8.6414 ± 0.0002 Å
• b: 12.0874 ± 0.0002 Å
• c: 13.4464 ± 0.0003 Å
• α: 90°
• β: 103.161 ± 0.001°
• γ: 90°
• Cell volume: 1367.61 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes