Crystallography Open Database

Information card for entry 7227162

Preview

Coordinates	7227162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H41 Cl2 N5 O9
Calculated formula	C26 H41 Cl2 N5 O9
SMILES	Clc1c(Nc2c3c(ncc2C#N)cc(OCCCN2CCN(CC2)C)c(c3)OC)cc(OC)c(c1)Cl.O.O.O.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	12.3214 ± 0.0002 Å
b	12.7934 ± 0.0002 Å
c	20.7918 ± 0.0003 Å
α	90°
β	102.051 ± 0.0012°
γ	90°
Cell volume	3205.24 ± 0.09 Å³
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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for all reflections	0.0797
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	0.9744
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190076 (current)	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.	7227162.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.	7227162.cif