Crystallography Open Database

Information card for entry 7217349

Preview

Coordinates	7217349.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
Duplicate of	7216244
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218529 (current)	2019-09-19	cif/7/21/73/ Marked entry 7217349 as a duplicate of entry 7216244.	7217349.cif
182221	2016-04-20	cif/7 Fixing Z values and formulae	7217349.cif
180504	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 7/21/73.	7217349.cif
121440	2014-08-06	cif/ Adding structures of 7217346, 7217347, 7217348, 7217349 via cif-deposit CGI script.	7217349.cif