Crystallography Open Database

Information card for entry 4508811

Preview

Coordinates	4508811.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Sodium N-(3-(aminosulfonyl)-4-chloro-2-hydroxyphenyl)-N'- (2,3-dichlorophenyl) urea trihydrate
Formula	C13 H15 Cl3 N3 Na O7 S
Calculated formula	C13 H15 Cl3 N3 Na O7 S
SMILES	S(=O)(=O)(N)c1c([O-])c(NC(=O)Nc2c(Cl)c(Cl)ccc2)ccc1Cl.[Na+].O.O.O
Title of publication	Physical, Crystallographic, and Spectroscopic Characterization of a Crystalline Pharmaceutical Hydrate: Understanding the Role of Water
Authors of publication	Vogt, Frederick G.; Brum, Jeffrey; Katrincic, Lee M.; Flach, Agnes; Socha, Jerome M.; Goodman, Richard M.; Haltiwanger, R. Curtis
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	10
Pages of publication	2333
a	20.11 ± 0.008 Å
b	6.863 ± 0.003 Å
c	13.555 ± 0.003 Å
α	90°
β	91.04 ± 0.03°
γ	90°
Cell volume	1870.5 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0729
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1352
Goodness-of-fit parameter for all reflections included in the refinement	0.871
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179624 (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 4/50/88.	4508811.cif
96946	2014-01-29	cif/ Adding structures of 4508811 via cif-deposit CGI script.	4508811.cif