Information card for entry 7227157

Structure parameters

• Formula: C30 H39 Cl2 N5 O4
• Calculated formula: C30 H39 Cl2 N5 O4
• SMILES: Clc1c(Nc2c3c(ncc2C#N)cc(OCCCN2CCN(CC2)C)c(c3)OC)cc(OC)c(c1)Cl.OC(C)CC
• 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: 14.6736 ± 0.0006 Å
• b: 14.8453 ± 0.0005 Å
• c: 15.2727 ± 0.0006 Å
• α: 90°
• β: 114.517 ± 0.005°
• γ: 90°
• Cell volume: 3027 ± 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: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections: 0.1306
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9782
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No