Information card for entry 1551782

Structure parameters

• Chemical name: 4-(4-fluorophenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c] chromen-5(2H)-one
• Formula: C19 H15 F O4
• Calculated formula: C19 H15 F O4
• SMILES: o1c(=O)c2c(O[C@@](O)(C[C@@H]2c2ccc(F)cc2)C)c2ccccc12.o1c(=O)c2c(O[C@](O)(C[C@H]2c2ccc(F)cc2)C)c2ccccc12
• Title of publication: Crystal Structure of (4-(4-Fluorophenyl)-2-hydroxy-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5(2H)-one
• Authors of publication: PENKOVA, Anita; RETAILLEAU, Pascal; MANOLOV, Ilia
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 89
• a: 25.057 ± 0.003 Å
• b: 42.713 ± 0.005 Å
• c: 5.792 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6198.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No