Information card for entry 7227156

Structure parameters

• Formula: C26 H33 Cl2 N5 O5
• Calculated formula: C26 H33 Cl2 N5 O5
• SMILES: c1(c(cc(c(c1)Nc1c(cnc2cc(c(cc12)OC)OCCCN1CCN(CC1)C)C#N)Cl)Cl)OC.O.O
• 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: 9.785 ± 0.001 Å
• b: 10.4737 ± 0.001 Å
• c: 14.8053 ± 0.001 Å
• α: 80.999 ± 0.01°
• β: 89.131 ± 0.01°
• γ: 70.023 ± 0.01°
• Cell volume: 1407.3 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 100 kPa
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9712
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No