Information card for entry 7223188

Structure parameters

• Chemical name: Triflusal-urea cocrystal
• Formula: C21 H18 F6 N2 O9
• Calculated formula: C21 H18 F6 N2 O9
• SMILES: CC(=O)Oc1c(ccc(c1)C(F)(F)F)C(=O)O.C(=O)(N)N.CC(=O)Oc1c(ccc(c1)C(F)(F)F)C(=O)O
• Title of publication: Novel pharmaceutical cocrystals of triflusal: crystal engineering and physicochemical characterization
• Authors of publication: Aitipamula, Srinivasulu; Mapp, Lucy K.; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 48
• Pages of publication: 9323
• a: 14.601 ± 0.003 Å
• b: 10.92 ± 0.002 Å
• c: 15.342 ± 0.003 Å
• α: 90°
• β: 102.49 ± 0.03°
• γ: 90°
• Cell volume: 2388.3 ± 0.9 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 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: 0.04
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No