Information card for entry 7217661

Structure parameters

• Common name: Iressa
• Chemical name: Gefitinib
• Formula: C22 H24 Cl F N4 O3
• Calculated formula: C22 H24 Cl F N4 O3
• SMILES: Clc1cc(Nc2ncnc3cc(c(cc23)OCCCN2CCOCC2)OC)ccc1F
• Title of publication: Capturing a novel metastable polymorph of the anticancer drug gefitinib
• Authors of publication: Thorat, Shridhar H.; Patwadkar, Manjusha V.; Gonnade, Rajesh G.; Vaidhyanathan, R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 37
• Pages of publication: 8638
• a: 8.8091 ± 0.0004 Å
• b: 9.6702 ± 0.0004 Å
• c: 12.4941 ± 0.0005 Å
• α: 93.7 ± 0.002°
• β: 97.546 ± 0.002°
• γ: 101.939 ± 0.002°
• Cell volume: 1027.65 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0297
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No