Information card for entry 2312004

Structure parameters

• Chemical name: 3-[1-(4-Hydroxyanilino)ethylidene]-3<i>H</i>-chromene-2,4-dione monohydrate
• Formula: C17 H15 N O5
• Calculated formula: C17 H13 N O5
• SMILES: O=C1c2ccccc2OC(=O)/C1=C(/Nc1ccc(cc1)O)C.O
• Title of publication: Structural, spectroscopic and first-principles studies of new aminocoumarin derivatives.
• Authors of publication: Brahmia, Ameni; Marzouki, Riadh; Rohlicek, Jan; Irfan, Ahmad; Al-Sehemi, Abdullah G; Ben Hassen, Rached
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2019
• Journal volume: 75
• Journal issue: Pt 12
• Pages of publication: 1617 - 1627
• a: 25.2195 ± 0.0004 Å
• b: 12.8116 ± 0.0002 Å
• c: 4.54932 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1469.9 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.06
• Goodness-of-fit parameter for all reflections: 3.47
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No