Information card for entry 7248298

Structure parameters

• Formula: C29 H29 Cl F N4 O6
• Calculated formula: C29 H29 Cl F N4 O6
• SMILES: Clc1cc(Nc2ncnc3c2cc(OCCC[NH+]2CCOCC2)c(OC)c3)ccc1F.O=C([O-])c1cc(O)ccc1
• Title of publication: Gefitinib salts/cocrystals with phenolic acids as a promising solid-state approach to improve solubility
• Authors of publication: Zou, Yao; Meng, Xin; Zhang, Baoxi; Yu, Hongmei; He, Guorong; Gong, Ningbo; Lu, Yang; Du, Guanhua
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 15
• Pages of publication: 2112 - 2122
• a: 9.1124 ± 0.0003 Å
• b: 11.7634 ± 0.0004 Å
• c: 25.2509 ± 0.0009 Å
• α: 90°
• β: 92.117 ± 0.003°
• γ: 90°
• Cell volume: 2704.87 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No