Information card for entry 7247520

Structure parameters

• Formula: C23 H19 F N2 O11
• Calculated formula: C23 H19 F N2 O11
• SMILES: FC1C(=O)NC(=O)N(C=1)C1OCCC1.O1c2c(c(O)cc(O)c2)C(=O)C(O)=C1c1cc(O)c(O)c(O)c1
• Title of publication: A novel drug–drug cocrystal of tegafur and myricetin: optimized properties of dissolution and tabletability
• Authors of publication: Zhang, Min; Gu, Dai-Lin; Zhen, Jian-Feng; Lu, Tong-Bu; Dai, Xia-Lin; Chen, Jia-Mei
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 44
• Pages of publication: 6171 - 6179
• a: 9.231 ± 0.0002 Å
• b: 11.1587 ± 0.0002 Å
• c: 11.8072 ± 0.0002 Å
• α: 109.53 ± 0.002°
• β: 108.436 ± 0.002°
• γ: 100.043 ± 0.002°
• Cell volume: 1032.67 ± 0.04 ų
• Cell temperature: 152 ± 5 K
• Ambient diffraction temperature: 152 ± 5 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: 0.0487
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No