Information card for entry 2220769

Structure parameters

• Common name: 2-(5-Methoxycarbonylmethoxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)acetic acid
• Chemical name: Dimethyl 2,2'-[(4-oxo-2-phenyl-4<i>H</i>-chromene-5,7-diyl)dioxy]diacetate
• Formula: C21 H18 O8
• Calculated formula: C21 H18 O8
• SMILES: o1c(cc(=O)c2c(cc(cc12)OCC(=O)OC)OCC(=O)OC)c1ccccc1
• Title of publication: Dimethyl 2,2'-[(4-oxo-2-phenyl-4<i>H</i>-chromene-5,7-diyl)dioxy]diacetate: a less densely packed polymorph
• Authors of publication: Nallasivam, Angannan; Nethaji, Munirathinam; Vembu, Nagarajan; Jaswant, Buckle; Sulochana, Nagarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o314 - o315
• a: 9.4024 ± 0.0016 Å
• b: 9.8506 ± 0.0017 Å
• c: 11.157 ± 0.0018 Å
• α: 67.817 ± 0.003°
• β: 80.3 ± 0.003°
• γ: 89.683 ± 0.003°
• Cell volume: 941.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes