Information card for entry 2210069

Structure parameters

• Formula: C21 H15 N O6 S
• Calculated formula: C21 H15 N O6 S
• SMILES: s1c(c2c3c4ccccc4ccc3oc(=O)c2c1N)C(=C/C(=O)OC)\C(=O)OC
• Title of publication: Dimethyl 2-(3-amino-4-oxo-4<i>H</i>-benzo[<i>f</i>]thieno[3,4-<i>c</i>]chromen-1-yl)fumarate
• Authors of publication: Döpp, Dietrich; Sopbue Fondjo, Emmanuel; Flörke, Ulrich; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4095 - o4097
• a: 7.718 ± 0.008 Å
• b: 9.451 ± 0.011 Å
• c: 13.058 ± 0.013 Å
• α: 109.4 ± 0.01°
• β: 91.5 ± 0.01°
• γ: 93.71 ± 0.01°
• Cell volume: 895.4 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes