Crystallography Open Database

Information card for entry 7227160

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Structure parameters

Formula	C26 H31 Cl2 N5 O4
Calculated formula	C26 H31 Cl2 N5 O4
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	12.3231 ± 0.001 Å
b	13.9721 ± 0.001 Å
c	30.2678 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5211.5 ± 0.6 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for all reflections	0.0933
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	0.9177
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7227160.cif
190076	2017-01-09	cif/ Updating files of 7227156, 7227157, 7227158, 7227159, 7227160, 7227161, 7227162, 7227163, 7227164, 7227165, 7227166 Original log message: Adding full bibliography for 7227156--7227166.cif.	7227160.cif
188639	2016-11-23	cif/ Adding structures of 7227156, 7227157, 7227158, 7227159, 7227160, 7227161, 7227162, 7227163, 7227164, 7227165, 7227166 via cif-deposit CGI script.	7227160.cif