Crystallography Open Database

Information card for entry 7226401

Preview

Coordinates	7226401.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Piroxicam
Formula	C15 H13 N3 O4 S
Calculated formula	C15 H13 N3 O4 S
SMILES	S1(=O)(=O)N(C(=C(O)c2ccccc12)C(=O)Nc1ncccc1)C
Title of publication	An analysis of the experimental and theoretical charge density distributions of the piroxicam‒saccharin co-crystal and its constituents
Authors of publication	Du, Jonathan J.; Váradi, Linda; Williams, Peter A.; Groundwater, Paul W.; Overgaard, Jacob; Platts, James A.; Hibbs, David E.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	85
Pages of publication	81578
a	7.034 Å
b	14.9894 ± 0.0001 Å
c	13.8939 ± 0.0001 Å
α	90°
β	96.387 ± 0.001°
γ	90°
Cell volume	1455.82 ± 0.015 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0427
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
186086 (current)	2016-08-31	cif/ Adding structures of 7226400, 7226401, 7226402 via cif-deposit CGI script.	7226401.cif