Crystallography Open Database

Information card for entry 7227166

Preview

Coordinates	7227166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 Cl2 N5 O4
Calculated formula	C26 H28 Cl2 N5 O4
SMILES	O.Clc1cc(Cl)c(Nc2c(C#N)cnc3c2cc(OC)c(c3)OCCCN2CCN(C)CC2)cc1OC
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	9.5877 ± 0.0006 Å
b	12.476 ± 0.0012 Å
c	12.9719 ± 0.0007 Å
α	80.606 ± 0.004°
β	77.792 ± 0.004°
γ	71.174 ± 0.004°
Cell volume	1427.84 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
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	0.0876
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for all reflections	0.0769
Weighted residual factors for significantly intense reflections	0.0766
Goodness-of-fit parameter for all reflections	1.93
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
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.	7227166.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.	7227166.cif