Information card for entry 4512290

Structure parameters

• Formula: C15 H19 F N6 O6
• Calculated formula: C15 H19 F N6 O6
• SMILES: FC1=CN(C2OCCC2)C(=O)NC1=O.O=C1N(C(=O)c2[nH]cnc2N1C)C.O
• 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: 8.4887 ± 0.0017 Å
• b: 8.6643 ± 0.0017 Å
• c: 12.184 ± 0.002 Å
• α: 91.83 ± 0.03°
• β: 100.87 ± 0.03°
• γ: 105.3 ± 0.03°
• Cell volume: 845.7 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No