Information card for entry 7248300

Structure parameters

• Formula: C32 H34 Cl F N4 O7
• Calculated formula: C32 H34 Cl F N4 O7
• SMILES: Clc1cc(Nc2ncnc3c2cc(OCCC[NH+]2CCOCC2)c(OC)c3)ccc1F.Oc1c(OC)cc(cc1)/C=C/C(=O)[O-]
• 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: 10.83646 ± 0.00005 Å
• b: 26.10472 ± 0.0001 Å
• c: 10.91005 ± 0.00005 Å
• α: 90°
• β: 99.937 ± 0.0004°
• γ: 90°
• Cell volume: 3039.97 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No