Information card for entry 2242032

Structure parameters

• Chemical name: (<i>E</i>)-4-Hydroxy-6-methyl-3-{1-[2-(4-nitrophenyl)hydrazin-1-ylidene]ethyl}-2<i>H</i>-pyran-2-one
• Formula: C14 H13 N3 O5
• Calculated formula: C14 H13 N3 O5
• SMILES: Oc1c(C(=N\Nc2ccc(N(=O)=O)cc2)\C)c(=O)oc(c1)C
• Title of publication: Crystal structure of (<i>E</i>)-4-hydroxy-6-methyl-3-{1-[2-(4-nitrophenyl)hydrazinylidene]ethyl}-2<i>H</i>-pyran-2-one
• Authors of publication: Kirandeep; Husain, Ahmad; Negi, Pooja; Kumar, Girijesh; Kataria, Ramesh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 223 - 226
• a: 6.9633 ± 0.0003 Å
• b: 19.5008 ± 0.0009 Å
• c: 10.2031 ± 0.0005 Å
• α: 90°
• β: 95.196 ± 0.002°
• γ: 90°
• Cell volume: 1379.78 ± 0.11 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes