Information card for entry 4512289

Structure parameters

• Formula: C15 H15 F N2 O6
• Calculated formula: C15 H15 F N2 O6
• SMILES: FC1C(=O)NC(=O)N(C=1)C1OCCC1.OC(=O)c1ccc(O)cc1
• 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: 5.1227 ± 0.001 Å
• b: 21.618 ± 0.004 Å
• c: 13.215 ± 0.003 Å
• α: 90°
• β: 93.39 ± 0.03°
• γ: 90°
• Cell volume: 1460.9 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No