Information card for entry 4512291

Structure parameters

• Formula: C14 H15 F N2 O6
• Calculated formula: C14 H15 F N2 O6
• SMILES: FC1C(=O)NC(=O)N(C=1)C1OCCC1.Oc1c(O)c(O)ccc1
• Title of publication: Crystal Engineering of Tegafur Cocrystals: Structural Analysis and Physicochemical Properties
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6557
• a: 12.609 ± 0.003 Å
• b: 11.125 ± 0.002 Å
• c: 19.976 ± 0.004 Å
• α: 90°
• β: 92.16 ± 0.03°
• γ: 90°
• Cell volume: 2800.1 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No