Crystallography Open Database

Information card for entry 2311800

Preview

Coordinates	2311800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N3 O5
Calculated formula	C12 H11 N3 O5
SMILES	c1(cnccn1)C(=O)N.c1(c(cc(cc1)O)O)C(=O)O
Title of publication	First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.
Authors of publication	Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	1007 - 1016
a	7.7759 ± 0.0008 Å
b	6.7421 ± 0.0006 Å
c	23.996 ± 0.002 Å
α	90°
β	95.224 ± 0.006°
γ	90°
Cell volume	1252.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0519
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
246110 (current)	2019-12-26	cif/ Adding structures of 2311800, 2311801, 2311802, 2311803, 2311804 via cif-deposit CGI script.	2311800.cif