Information card for entry 2204532

Structure parameters

• Chemical name: 5'-Aminohydroxymethylene-1',2'-dichloro-spiro[7H- pyrano[3,2-c;5,6-c']dichromene-7,4'-cyclohex-2'-ene]-3',6,6',8-tetraone dimethylformamide disolvate
• Formula: C31 H25 Cl2 N3 O10
• Calculated formula: C31 H25 Cl2 N3 O10
• SMILES: NC(=C1\C(=O)C(=C(C(=O)C21c1c(=O)oc3c(c1Oc1c2c(=O)oc2c1cccc2)cccc3)Cl)Cl)/O.O=CN(C)C.O=CN(C)C
• Title of publication: 5'-Aminohydroxymethylene-1',2'-dichloro-spiro[7<i>H</i>-pyrano[3,2-<i>c</i>;5,6-<i>c</i>']dichromene-7,4'-cyclohex-2'-ene]-3',6,6',8-tetraone dimethylformamide disolvate, a spiro compound from the reaction of 4-hydroxycoumarin with 2,3-dichloro-5,6-dicyanobenzoquinone
• Authors of publication: Zhang, Sheng-Ling; Huang, Zhi-Shu; Gu, Lian-Quan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1911 - o1913
• a: 11.549 ± 0.001 Å
• b: 11.72 ± 0.001 Å
• c: 12.458 ± 0.001 Å
• α: 112.263 ± 0.002°
• β: 95.223 ± 0.002°
• γ: 91.974 ± 0.002°
• Cell volume: 1549.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.098
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes