Information card for entry 2243078

Structure parameters

• Chemical name: (<i>E</i>)-2-Oxo-<i>N</i>'-(3,4,5-trimethoxybenzylidene)-2<i>H</i>-chromene-3-carbohydrazide dimethyl sulfoxide hemisolvate
• Formula: C21 H21 N2 O6.5 S0.5
• Calculated formula: C21 H21 N2 O6.5 S0.5
• 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: 33.0258 ± 0.0007 Å
• b: 5.4412 ± 0.0001 Å
• c: 22.4342 ± 0.0004 Å
• α: 90°
• β: 107.203 ± 0.002°
• γ: 90°
• Cell volume: 3851.07 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes