Information card for entry 2019310

Structure parameters

• Common name: Lapatinb monotosylate
• Chemical name: ({5-[4-({3-Chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)quinazolin-6-yl]furan-2-yl}methyl)[2-(methylsulfonyl)ethyl]azanium 4-methylbenzenesulfonate
• Formula: C36 H34 Cl F N4 O7 S2
• Calculated formula: C36 H34 Cl F N4 O7 S2
• SMILES: c1(cc(ccc1)COc1ccc(cc1Cl)Nc1c2cc(ccc2ncn1)c1ccc(C[NH2+]CCS(=O)(=O)C)o1)F.c1(ccc(cc1)C)S(=O)(=O)[O-]
• Title of publication: Tosylate salts of the anticancer drug lapatinib
• Authors of publication: Ravikumar, K.; Sridhar, B.; Nanubolu, Jagadeesh Babu; Rao, A. K. S. Bhujanga; Jyothiprasad, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1516 - 1523
• a: 5.7828 ± 0.0004 Å
• b: 20.7395 ± 0.0014 Å
• c: 29.4867 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3536.4 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No