Information card for entry 7227163

Structure parameters

• Formula: C30 H41 Cl2 N5 O7
• Calculated formula: C30 H41 Cl2 N5 O7
• SMILES: Clc1c(OC)cc(Nc2c(C#N)cnc3c2cc(OC)c(c3)OCCCN2CCN(C)CC2)c(c1)Cl.O.O.O1CCOCC1
• 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: 10.294 ± 0.001 Å
• b: 11.1936 ± 0.001 Å
• c: 14.8961 ± 0.001 Å
• α: 107.974 ± 0.01°
• β: 98.064 ± 0.01°
• γ: 90.706 ± 0.01°
• Cell volume: 1613.7 ± 0.3 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: 0.0447
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9439
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No