Information card for entry 8107144

Structure parameters

• Formula: C21 H16 N4 O8
• Calculated formula: C21 H16 N4 O8
• SMILES: C1(=C(C(c2c(c3c(cccc3)oc2=O)O1)c1ccc(cc1N(=O)=O)N(=O)=O)C#N)N.CCO
• Title of publication: Crystal structure of 2-amino-4-(2,4-dinitrophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile – ethanol (1:1), C21H16N4O8
• Authors of publication: Zhou, Wei-Hua
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1201 - 1202
• a: 8.3222 ± 0.0006 Å
• b: 10.8926 ± 0.0007 Å
• c: 11.6941 ± 0.0008 Å
• α: 78.182 ± 0.006°
• β: 86.96 ± 0.006°
• γ: 76.646 ± 0.006°
• Cell volume: 1009.53 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No