Information card for entry 1569407

Structure parameters

• Chemical name: 2-Amino-4-(4-methoxyphenyl)-5-oxo-4<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>]chromene-3-carbonitrile acetic acid monosolvate
• Formula: C22 H18 N2 O6
• Calculated formula: C22 H18 N2 O6
• SMILES: c1(=O)c2c(c3c(cccc3)o1)OC(=C(C2c1ccc(cc1)OC)C#N)N.C(=O)(C)O
• Title of publication: 2-Amino-4-(4-methoxyphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile acetic acid monosolvate
• Authors of publication: Chakraborty, Bimal Bhushan; Paul, Saurav; Anwar, Siddique; Choudhury, Sudip
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 6
• Pages of publication: x230558
• a: 7.9303 ± 0.0006 Å
• b: 11.2977 ± 0.0009 Å
• c: 11.9988 ± 0.0009 Å
• α: 82.468 ± 0.004°
• β: 77.379 ± 0.004°
• γ: 73.419 ± 0.004°
• Cell volume: 1002.71 ± 0.14 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0705
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No