Crystallography Open Database

Information card for entry 4512557

Preview

Coordinates	4512557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N2 O8
Calculated formula	C12 H12 N2 O8
SMILES	C(=O)(c1cnccn1)O.C(=O)(c1cc(c(c(c1)O)O)O)O.O
Title of publication	Differential Cocrystallization Behavior of Isomeric Pyridine Carboxamides toward Antitubercular Drug Pyrazinoic Acid
Authors of publication	Prasad, Karothu Durga; Cherukuvada, Suryanarayan; Ganduri, Ramesh; Stephen, L. Devaraj; Perumalla, Sravankumar; Guru Row, Tayur N.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	858
a	6.2822 ± 0.0002 Å
b	13.4037 ± 0.0004 Å
c	15.5274 ± 0.0006 Å
α	90°
β	93.563 ± 0.003°
γ	90°
Cell volume	1304.95 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0453
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512557.cif
132765	2015-03-04	cif/ Updating files of 4512557, 4512558, 4512559, 4512560, 4512561 Original log message: Adding full bibliography for 4512557--4512561.cif.	4512557.cif
129737	2015-01-17	cif/ Adding structures of 4512557 via cif-deposit CGI script.	4512557.cif