Crystallography Open Database

Information card for entry 7224522

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Structure parameters

Formula	C19 H19 N5 O5 S2
Calculated formula	C19 H19 N5 O5 S2
SMILES	S(=O)([O-])(=Nc1nc(cc([nH+]1)C)C)c1ccc(N)cc1.S1(=O)(=O)NC(=O)c2c1cccc2
Title of publication	Pharmaceutical Crystalline Complexes of Sulfamethazine with Saccharin: Same Interaction Site but Different Ionization States
Authors of publication	Fu, Xue; Li, Jianhui; Wang, Lianyan; Wu, Bing; Xu, Xu; Deng, Zongwu; Zhang, Hailu
Journal of publication	RSC Adv.
Year of publication	2016
a	8.0729 ± 0.0003 Å
b	17.6015 ± 0.0007 Å
c	14.4311 ± 0.0006 Å
α	90°
β	104.488 ± 0.004°
γ	90°
Cell volume	1985.38 ± 0.14 Å³
Cell temperature	220 ± 0.1 K
Ambient diffraction temperature	220 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224522.cif
177653	2016-03-05	cif/ Adding structures of 7224522, 7224523 via cif-deposit CGI script.	7224522.cif