Crystallography Open Database

Information card for entry 7210020

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Structure parameters

Formula	C16 H19 N5 O6
Calculated formula	C16 H19 N5 O6
SMILES	O=C(O)CCC(=O)O.n1cc(C(=O)N)ccc1.NNC(=O)c1ccncc1
Title of publication	Novel solid forms of the anti-tuberculosis drug, Isoniazid: ternary and polymorphic cocrystals
Authors of publication	Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	29
Pages of publication	5877
a	5.1175 ± 0.001 Å
b	17.467 ± 0.004 Å
c	18.763 ± 0.004 Å
α	90°
β	96.71 ± 0.03°
γ	90°
Cell volume	1665.7 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.0474
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210020.cif
180431	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/00.	7210020.cif
86903	2013-07-12	cif/ Adding structures of 7210015, 7210016, 7210017, 7210018, 7210019, 7210020 via cif-deposit CGI script.	7210020.cif