Information card for entry 2204554

Structure parameters

• Chemical name: 2-Amino-3-cyano-4-(2,4-dichlorophenyl)-8-methylpyrano[3,2-c]pyran-5(4H)-one ethanol solvate
• Formula: C18 H16 Cl2 N2 O4
• Calculated formula: C18 H11 Cl2 N2 O4
• SMILES: Clc1c(C2C(=C(Oc3c2c(=O)oc(c3)C)N)C#N)ccc(Cl)c1.OCC
• Title of publication: 2-Amino-3-cyano-4-(2,4-dichlorophenyl)-8-methylpyrano[3,2-<i>c</i>]pyran-5(4<i>H</i>)-one ethanol solvate
• Authors of publication: Daqing Shi; Lihui Niu; Xiangshan Wang; Qiya Zhuang; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1995 - o1997
• a: 9.2879 ± 0.0012 Å
• b: 10.4526 ± 0.0012 Å
• c: 11.0678 ± 0.001 Å
• α: 63.905 ± 0.01°
• β: 75.826 ± 0.014°
• γ: 80.288 ± 0.015°
• Cell volume: 933.3 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes