Information card for entry 2312002

Structure parameters

• Common name: phenylamino-3H-chromenedione
• Chemical name: 3-[1-(2-Hydroxyanilino)ethylidene]-3<i>H</i>-chromene-2,4-dione
• Formula: C17 H13 N O4
• Calculated formula: C17 H13 N O4
• SMILES: O1c2c(C(=O)/C(=C(\Nc3c(O)cccc3)C)C1=O)cccc2
• 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: 12.5596 ± 0.0004 Å
• b: 7.587 ± 0.0003 Å
• c: 14.3433 ± 0.0006 Å
• α: 90°
• β: 94.66 ± 0.002°
• γ: 90°
• Cell volume: 1362.25 ± 0.09 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: 0.1466
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No