Information card for entry 7227159

Structure parameters

• Formula: C29 H41 Cl2 N5 O6
• Calculated formula: C29 H41 Cl2 N5 O6
• SMILES: Clc1cc(Cl)c(Nc2c(cnc3c2cc(OC)c(c3)OCCCN2CCN(CC2)C)C#N)cc1OC.OC(C)C.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: 10.3869 ± 0.0004 Å
• b: 10.6513 ± 0.0004 Å
• c: 14.8652 ± 0.0005 Å
• α: 104.472 ± 0.003°
• β: 97.659 ± 0.003°
• γ: 91.287 ± 0.003°
• Cell volume: 1575.54 ± 0.1 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: 0.0637
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections: 0.1525
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9695
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No