Information card for entry 7246502

Structure parameters

• Formula: C31 H32 Cl F N4 O5
• Calculated formula: C31 H32 Cl F N4 O5
• SMILES: Clc1c(F)ccc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)c1.O=C(O)/C=C/c1ccccc1
• Title of publication: Novel pharmaceutical co-crystals of gefitinib: synthesis, dissolution, cytotoxicity, and theoretical studies
• Authors of publication: Shaik, Althaf; Bhagwat, Pranav Umesh; Palanisamy, Parimaladevi; Chhabria, Dimple; Dubey, Pankaj; Kirubakaran, Sivapriya; Thiruvenkatam, Vijay
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 2570 - 2581
• a: 12.1642 ± 0.0018 Å
• b: 7.4425 ± 0.0011 Å
• c: 31.958 ± 0.005 Å
• α: 90°
• β: 95.245 ± 0.006°
• γ: 90°
• Cell volume: 2881.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.97 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: 0.0615
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No