Information card for entry 2243079

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>'-Benzylidene-2-oxo-2<i>H</i>-chromene-3-carbohydrazide
• Formula: C17 H12 N2 O3
• Calculated formula: C17 H12 N2 O3
• SMILES: o1c(=O)c(cc2ccccc12)C(=O)N/N=C/c1ccccc1
• Title of publication: Crystal structures and Hirshfeld surface analyses of (<i>E</i>)-<i>N</i>'-benzylidene-2-oxo-2<i>H</i>-chromene-3-carbohydrazide and the disordered hemi-DMSO solvate of (<i>E</i>)-2-oxo-<i>N</i>'-(3,4,5-trimethoxybenzylidene)-2<i>H</i>-chromene-3-carbohydrazide: lattice energy and intermolecular interaction energy calculations for the former
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.; Capelini, Camiola; Câmara, Vitoria R.F.; da Silva, Edson F.; Carvalho, Samir A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1403 - 1410
• a: 5.6715 ± 0.0001 Å
• b: 7.4164 ± 0.0001 Å
• c: 15.9819 ± 0.0003 Å
• α: 88.369 ± 0.001°
• β: 84.147 ± 0.001°
• γ: 82.961 ± 0.002°
• Cell volume: 663.6 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes