Information card for entry 7227161

Structure parameters

• Formula: C28 H41 Cl2 N5 O7 S
• Calculated formula: C28 H41 Cl2 N5 O7 S
• SMILES: Clc1cc(Cl)c(OC)cc1Nc1c2c(ncc1C#N)cc(OCCCN1CCN(C)CC1)c(OC)c2.S(=O)(C)C.O.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: 10.6335 ± 0.0002 Å
• b: 14.8355 ± 0.0003 Å
• c: 22.083 ± 0.0004 Å
• α: 72.0962 ± 0.0017°
• β: 81.9476 ± 0.0017°
• γ: 81.2892 ± 0.0017°
• Cell volume: 3260.49 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections: 0.152
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9303
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No