Crystallography Open Database

Information card for entry 2105756

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Structure parameters

Formula	C21 H22 Cl N5 O8 S2
Calculated formula	C21 H22 Cl N5 O8 S2
SMILES	Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N.Nc1ccc(cc1)C(=O)O.Nc1ccc(cc1)C(=O)O
Title of publication	Tuning solubility and stability of hydrochlorothiazide co-crystals
Authors of publication	Sanphui, Palash; Rajput, Lalit
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	81 - 90
a	12.7042 ± 0.0013 Å
b	10.8626 ± 0.0007 Å
c	18.5745 ± 0.0018 Å
α	90°
β	110.905 ± 0.006°
γ	90°
Cell volume	2394.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0512
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105756.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105756.cif
104719	2014-03-11	cif/ hkl/ Adding structures of 2105753, 2105754, 2105755, 2105756 via cif-deposit CGI script.	2105756.cif