Information card for entry 2017484

Structure parameters

• Common name: Erlotinib hemioxalate
• Chemical name: 4-amino-<i>N</i>-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-1-ium hemioxalate
• Formula: C46 H48 N6 O12
• Calculated formula: C46 H48 N6 O12
• SMILES: c1[nH+]c2c(c(n1)Nc1cccc(c1)C#C)cc(c(c2)OCCOC)OCCOC.O=C([O-])C(=O)[O-].c1[nH+]c2c(c(n1)Nc1cccc(c1)C#C)cc(c(c2)OCCOC)OCCOC
• 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: 7.6285 ± 0.0008 Å
• b: 10.2252 ± 0.001 Å
• c: 14.6525 ± 0.0014 Å
• α: 86.076 ± 0.002°
• β: 84.925 ± 0.002°
• γ: 70.559 ± 0.002°
• Cell volume: 1072.62 ± 0.19 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: 0.0857
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes