Crystallography Open Database

Information card for entry 2105817

Preview

Coordinates	2105817.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrazine-2-carboxyamide
Formula	C5 H5 N3 O
Calculated formula	C5 H5 N3 O
SMILES	NC(=O)c1cnccn1
Title of publication	Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study
Authors of publication	Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R.; Kumaradhas, Poomani
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	3
Pages of publication	568 - 579
a	3.6173 ± 0.0003 Å
b	6.7413 ± 0.0005 Å
c	22.4625 ± 0.0016 Å
α	90°
β	92.395 ± 0.004°
γ	90°
Cell volume	547.28 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
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	0.0573
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.016
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.9999
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
176768 (current)	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.	2105817.cif
115930	2014-06-06	cif/ Updating files of 2105817 Original log message: Adding full bibliography for 2105817.cif.	2105817.cif
114536	2014-05-25	cif/ hkl/ Adding structures of 2105817 via cif-deposit CGI script.	2105817.cif