Crystallography Open Database

Information card for entry 4506057

Preview

Coordinates	4506057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Cl N7 O2 S
Calculated formula	C22 H26 Cl N7 O2 S
Title of publication	Structural and Physicochemical Aspects of Dasatinib Hydrate and Anhydrate phases.
Authors of publication	Roy, Saikat; Quiñones, Rosalynn; Matzger, Adam J.
Journal of publication	Crystal growth & design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	2122 - 2126
a	14.14 ± 0.0007 Å
b	8.1804 ± 0.0004 Å
c	22.1356 ± 0.0012 Å
α	90°
β	105.415 ± 0.003°
γ	90°
Cell volume	2468.3 ± 0.2 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.2413
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179596 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/60.	4506057.cif
113356	2014-05-11	cif/ Updating files of 4506057, 4506058 Original log message: Adding full bibliography for 4506057--4506058.cif.	4506057.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506057.cif
57499	2012-05-18	cif/ Adding structures of 4506057 via cif-deposit CGI script.	4506057.cif