Crystallography Open Database

Information card for entry 7212466

Preview

Coordinates	7212466.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(3-hydroxybenzoic acid).((Z)-N'-(butan-2- ylidene)isonicotinohydrazide)
Chemical name	(3-hydroxybenzoic acid).((Z)-N'-(butan-2-ylidene)isonicotinohydrazide)
Formula	C17 H19 N3 O4
Calculated formula	C17 H19 N3 O4
SMILES	c1(ccncc1)C(=O)N/N=C(C)/CC.c1(cc(ccc1)O)C(=O)O
Title of publication	One-pot covalent and supramolecular synthesis of pharmaceutical co-crystals using the API isoniazid: a potential supramolecular reagent
Authors of publication	Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2856
a	19.8053 ± 0.0008 Å
b	8.4686 ± 0.0004 Å
c	10.0248 ± 0.0004 Å
α	90°
β	99.567 ± 0.004°
γ	90°
Cell volume	1658.01 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0875
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.1874
Weighted residual factors for all reflections included in the refinement	0.1981
Goodness-of-fit parameter for all reflections included in the refinement	0.882
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180455 (current)	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 7/21/24.	7212466.cif
93033	2014-01-12	cif/ Adding structures of 7212459, 7212460, 7212461, 7212462, 7212463, 7212464, 7212465, 7212466, 7212467 via cif-deposit CGI script.	7212466.cif