Information card for entry 2204763

Structure parameters

• Chemical name: 2-Amino-7-methyl-4-(3,4-methylenedioxyphenyl)-5-oxopyrano[3,2-c]pyran-3- carbonitrile N,N-dimethylformamide solvate
• Formula: C20 H19 N3 O6
• Calculated formula: C20 H19 N3 O6
• SMILES: O1C(=C(C(c2c1cc(oc2=O)C)c1cc2OCOc2cc1)C#N)N.O=CN(C)C
• Title of publication: 2-Amino-7-methyl-4-(3,4-methylenedioxyphenyl)-5-oxopyrano[3,2-<i>c</i>]pyran-3-carbonitrile <i>N,N</i>-dimethylformamide 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: 12
• Pages of publication: o2371 - o2373
• a: 6.7513 ± 0.0018 Å
• b: 11.01 ± 0.003 Å
• c: 13.74 ± 0.004 Å
• α: 107.117 ± 0.005°
• β: 93.142 ± 0.003°
• γ: 104.813 ± 0.005°
• Cell volume: 934.2 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes