Information card for entry 7246500

Structure parameters

• Formula: C28 H33 Cl F N4 O6
• Calculated formula: C28 H32 Cl F N4 O6
• SMILES: Clc1c(F)ccc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)c1.Oc1cc(O)ccc1.O
• 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: 8.1014 ± 0.0011 Å
• b: 11.2699 ± 0.0015 Å
• c: 15.485 ± 0.002 Å
• α: 90.087 ± 0.005°
• β: 99.656 ± 0.005°
• γ: 101.285 ± 0.005°
• Cell volume: 1366 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.53 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No