Information card for entry 2219196

Structure parameters

• Chemical name: (E)-Dimethyl 2-(6-benzoyl-7-hydroxy-4-methoxycarbonyl-2-oxo-2H-chromen-8-yl)but-2-enedioate
• Formula: C24 H18 O10
• Calculated formula: C24 H18 O10
• SMILES: COC(=O)/C=C(\c1c(O)c(cc2c1oc(=O)cc2C(=O)OC)C(=O)c1ccccc1)C(=O)OC
• Title of publication: (<i>E</i>)-Dimethyl 2-(6-benzoyl-7-hydroxy-4-methoxycarbonyl-2-oxo-2<i>H</i>-chromen-8-yl)but-2-enedioate
• Authors of publication: Baharfar, Robabeh; Vahdat, S. Mohammad; Baghbanian, S. Meysam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1498
• a: 9.2661 ± 0.0017 Å
• b: 11.508 ± 0.002 Å
• c: 19.661 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2096.5 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes