Information card for entry 7248301

Structure parameters

• Formula: C36 H32 Cl F N8 O15
• Calculated formula: C36 H32 Cl F N8 O15
• SMILES: Clc1cc(Nc2ncnc3c2cc(OCCC[NH+]2CCOCC2)c(OC)c3)ccc1F.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O=C(O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• 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: 7.3807 ± 0.0001 Å
• b: 22.4116 ± 0.0002 Å
• c: 23.002 ± 0.0001 Å
• α: 90°
• β: 95.195 ± 0.001°
• γ: 90°
• Cell volume: 3789.21 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No