Crystallography Open Database

Information card for entry 7218806

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Structure parameters

Common name	ADI
Formula	C26 H30 N12 O8
Calculated formula	C26 H30 N12 O8
SMILES	c1(cnccn1)C(=O)N.C(=O)(CCCCC(=O)O)O.NC(=O)c1cnccn1.c1(cnccn1)C(=O)N.O=C(c1cnccn1)N
Title of publication	Pharmaceutical cocrystals of the anti-tuberculosis drug pyrazinamide with dicarboxylic and tricarboxylic acids
Authors of publication	Wang, Jian-Rong; Ye, Chanjuan; Zhu, Bingqing; Zhou, Chun; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	4
Pages of publication	747
a	5.2426 ± 0.0008 Å
b	11.965 ± 0.002 Å
c	12.256 ± 0.002 Å
α	75.126 ± 0.011°
β	87.661 ± 0.01°
γ	83.717 ± 0.011°
Cell volume	738.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0741
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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