Crystallography Open Database

Information card for entry 7216244

Preview

Coordinates	7216244.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HCTEN
Formula	C31 H32 Cl N7 O4 S2
Calculated formula	C31 H28 Cl N7 O4 S2
SMILES	Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NCNc2c1.n1ccc(/C=C/c2ccncc2)cc1.n1ccc(cc1)/C=C/c1ccncc1
Title of publication	Structural and physicochemical aspects of hydrochlorothiazide co-crystals
Authors of publication	Wang, Jian-Rong; Ye, Chanjuan; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	30
Pages of publication	6996
a	11.2718 ± 0.0014 Å
b	26.189 ± 0.003 Å
c	21.16 ± 0.003 Å
α	90°
β	93.349 ± 0.009°
γ	90°
Cell volume	6235.7 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.2088
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for significantly intense reflections	0.2063
Weighted residual factors for all reflections included in the refinement	0.2664
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
180493 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62.	7216244.cif
121579	2014-08-08	cif/ Updating files of 7216241, 7216242, 7216243, 7216244 Original log message: Adding full bibliography for 7216241--7216244.cif.	7216244.cif
117079	2014-06-14	cif/7 Adjusting Z value and formulae for several entries	7216244.cif
115050	2014-06-02	cif/ Adding structures of 7216241, 7216242, 7216243, 7216244 via cif-deposit CGI script.	7216244.cif