Information card for entry 7126898

Structure parameters

• Common name: Gefitinib
• Formula: C22 H24 Cl F N4 O3
• Calculated formula: C22 H24 Cl F N4 O3
• SMILES: Clc1cc(Nc2ncnc3c2cc(OCCCN2CCOCC2)c(OC)c3)ccc1F
• Title of publication: A general method for cultivating single crystals from melt microdroplets.
• Authors of publication: Ou, Xiao; Li, Xizhen; Rong, Haowei; Yu, Lian; Lu, Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 69
• Pages of publication: 9950 - 9953
• a: 8.811 ± 0.0001 Å
• b: 9.661 ± 0.0002 Å
• c: 12.4893 ± 0.0002 Å
• α: 93.66 ± 0.001°
• β: 97.586 ± 0.001°
• γ: 101.871 ± 0.001°
• Cell volume: 1026.74 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0362
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No