Information card for entry 2204764

Structure parameters

• Common name: 2-Amino-4-(3,4-dichlorophenyl)-4H-pyrano[3,2-c]coumarin-3-carbonitrile N,N-dimethylformamide solvate
• Chemical name: 2-amino-4-(3,4-dichlorophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile N,N-dimethylformamide solvate
• Formula: C22 H17 Cl2 N3 O4
• Calculated formula: C22 H17 Cl2 N3 O4
• SMILES: Clc1cc(C2C(=C(Oc3c2c(=O)oc2ccccc32)N)C#N)ccc1Cl.O=CN(C)C
• Title of publication: 2-Amino-4-(3,4-dichlorophenyl)-4<i>H</i>-pyrano[3,2-<i>c</i>]coumarin-3-carbonitrile <i>N,N</i>-dimethylformamide solvate
• Authors of publication: Daqing Shi; Nan Wu; Qiya Zhuang; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2339 - o2341
• a: 28.126 ± 0.006 Å
• b: 7.8824 ± 0.0013 Å
• c: 22.096 ± 0.005 Å
• α: 90°
• β: 122.493 ± 0.003°
• γ: 90°
• Cell volume: 4131.8 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes