Crystallography Open Database

Information card for entry 7227164

Preview

Coordinates	7227164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Cl2 N5 O4
Calculated formula	C27 H33 Cl2 N5 O4
SMILES	Clc1cc(Cl)c(Nc2c3c(ncc2C#N)cc(OCCCN2CCN(CC2)C)c(c3)OC)cc1OC.OC
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	15.0423 ± 0.001 Å
b	11.6835 ± 0.001 Å
c	31.4491 ± 0.001 Å
α	90°
β	92.372 ± 0.01°
γ	90°
Cell volume	5522.3 ± 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	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for all reflections	0.151
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	1.54184 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.	7227164.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.	7227164.cif