Information card for entry 2017483

Structure parameters

• Common name: Erlotinib monohydrate
• Chemical name: <i>N</i>-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine monohydrate
• Formula: C22 H25 N3 O5
• Calculated formula: C22 H25 N3 O5
• SMILES: COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C.O
• 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: 9.0227 ± 0.001 Å
• b: 10.4548 ± 0.0011 Å
• c: 13.2014 ± 0.0014 Å
• α: 98.705 ± 0.002°
• β: 108.738 ± 0.002°
• γ: 111.873 ± 0.002°
• Cell volume: 1041.1 ± 0.2 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: 0.0487
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes