Crystallography Open Database

Information card for entry 7227161

Preview

Coordinates	7227161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H41 Cl2 N5 O7 S
Calculated formula	C28 H41 Cl2 N5 O7 S
SMILES	Clc1cc(Cl)c(OC)cc1Nc1c2c(ncc1C#N)cc(OCCCN1CCN(C)CC1)c(OC)c2.S(=O)(C)C.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	10.6335 ± 0.0002 Å
b	14.8355 ± 0.0003 Å
c	22.083 ± 0.0004 Å
α	72.0962 ± 0.0017°
β	81.9476 ± 0.0017°
γ	81.2892 ± 0.0017°
Cell volume	3260.49 ± 0.11 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for all reflections	0.152
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	0.9303
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.	7227161.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.	7227161.cif