Information card for entry 2021184

Structure parameters

• Common name: Gefitinib methanol hemisolvate
• Chemical name: <i>N</i>-(3-Chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine methanol hemisolvate
• Formula: C45.042 H52.17 Cl2 F2 N8 O7
• Calculated formula: C22.5212 H26.0849 Cl F N4 O3.5
• Title of publication: Exploring a solvated dimer of Gefitinib: a quantitative analysis
• Authors of publication: Angira, Deekshi; Shaik, Althaf; Kirubakaran, Sivapriya; Thiruvenkatam, Vijay
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• a: 7.337 ± 0.002 Å
• b: 10.991 ± 0.003 Å
• c: 27.078 ± 0.008 Å
• α: 98.241 ± 0.009°
• β: 91.151 ± 0.01°
• γ: 91.244 ± 0.009°
• Cell volume: 2159.9 ± 1.1 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 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: 0.0827
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0669
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes