Crystallography Open Database

Information card for entry 7224165

Preview

Coordinates	7224165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N3 O9
Calculated formula	C20 H19 N3 O9
SMILES	C(=O)([O-])c1c(O)cccc1O.C(=O)([O-])c1c(O)cccc1O.C(=O)(N[NH3+])c1cc[nH+]cc1
Title of publication	The hierarchies of hydrogen bonds in salts/cocrystals of isoniazid and its Schiff base ‒ a case study
Authors of publication	Oruganti, Madhavi; Khade, Pavan; Das, Uttam Kumar; Trivedi, Darshak R.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	19
Pages of publication	15868
a	7.6313 ± 0.0007 Å
b	7.8438 ± 0.0007 Å
c	17.8835 ± 0.0017 Å
α	81.836 ± 0.003°
β	88.72 ± 0.003°
γ	64.742 ± 0.003°
Cell volume	957.45 ± 0.15 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	0.0587
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
176291 (current)	2016-02-09	cif/ Adding structures of 7224164, 7224165, 7224166, 7224167 via cif-deposit CGI script.	7224165.cif