Information card for entry 7227166

Structure parameters

• Formula: C26 H28 Cl2 N5 O4
• Calculated formula: C26 H28 Cl2 N5 O4
• SMILES: O.Clc1cc(Cl)c(Nc2c(C#N)cnc3c2cc(OC)c(c3)OCCCN2CCN(C)CC2)cc1OC
• Title of publication: Rationalization of the formation and stability of bosutinib solvated forms
• Authors of publication: Tieger, Eszter; Kiss, Violetta; Pokol, György; Finta, Zoltán; Rohlíček, Jan; Skořepová, Eliška; Dušek, Michal
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 9260
• a: 9.5877 ± 0.0006 Å
• b: 12.476 ± 0.0012 Å
• c: 12.9719 ± 0.0007 Å
• α: 80.606 ± 0.004°
• β: 77.792 ± 0.004°
• γ: 71.174 ± 0.004°
• Cell volume: 1427.84 ± 0.19 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.0766
• Goodness-of-fit parameter for all reflections: 1.93
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No