Crystallography Open Database

Information card for entry 1505212

Preview

Coordinates	1505212.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hydrate of 1:1 cocrystal of 4-hydroxy benzamide and pyrazine-4,4'-dioxide
Formula	C9 H11 N2 O4
Calculated formula	C9 H11 N2 O4
Title of publication	Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides
Authors of publication	Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini
Journal of publication	Molecular Pharmaceutics
Year of publication	2007
Journal volume	4
Journal issue	3
Pages of publication	417
a	6.409 ± 0.004 Å
b	7.372 ± 0.004 Å
c	11.064 ± 0.006 Å
α	96.127 ± 0.014°
β	97.22 ± 0.03°
γ	105.35 ± 0.009°
Cell volume	494.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505212.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505212.cif
45421	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505212 via cif-deposit CGI script.	1505212.cif