Crystallography Open Database

Information card for entry 4512022

4512021 << 4512022 >> 4512023

Preview

Coordinates	4512022.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Isoniazid-Caffeic acid
Chemical name	Isonicotinohydrazide-3-(3,4-Dihydroxyphenyl)-2-propenoic acid
Formula	C15 H15 N3 O5
Calculated formula	C15 H15 N3 O5
SMILES	OC(=O)/C=C/c1cc(O)c(O)cc1.O=C(NN)c1ccncc1
Title of publication	Cocrystals of the Tuberculosis Drug Isoniazid: Polymorphism, Isostructurality, and Stability
Authors of publication	Swapna, Battini; Maddileti, D.; Nangia, Ashwini
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5991
a	7.247 ± 0.0012 Å
b	20.694 ± 0.004 Å
c	9.6836 ± 0.0016 Å
α	90°
β	100.974 ± 0.003°
γ	90°
Cell volume	1425.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0736
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179667 (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 4/51/20.	4512022.cif
126852	2014-11-11	cif/ Updating files of 4512020, 4512021, 4512022, 4512023, 4512024, 4512025 Original log message: Adding full bibliography for 4512020--4512025.cif.	4512022.cif
124323	2014-09-27	cif/ Adding structures of 4512022 via cif-deposit CGI script.	4512022.cif