Information card for entry 2017485

Structure parameters

• Common name: Erlotinib fumaric acid hemisolvate dihydrate
• Chemical name: <i>N</i>-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine fumaric acid hemisolvate dihydrate
• Formula: C24 H29 N3 O8
• Calculated formula: C24 H29 N3 O8
• Title of publication: Multicomponent crystals of erlotinib
• Authors of publication: Sridhar, B.; Ravikumar, K.; Krishnan, Harihara; Singh, A. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o33 - o38
• a: 7.967 ± 0.002 Å
• b: 13.248 ± 0.004 Å
• c: 13.745 ± 0.004 Å
• α: 108.916 ± 0.005°
• β: 106.673 ± 0.005°
• γ: 101.909 ± 0.005°
• Cell volume: 1240.9 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes