Crystallography Open Database

Information card for entry 2019219

2019218 << 2019219 >> 2019220

Preview

Coordinates	2019219.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5,7-Dihydroxy-3-(4-hydroxyphenyl)chromen-4-one‒pyridine-4-carboxamide (1/2)
Formula	C27 H22 N4 O7
Calculated formula	C27 H22 N4 O7
SMILES	NC(=O)c1ccncc1.NC(=O)c1ccncc1.Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O
Title of publication	A 1:2 cocrystal of genistein with isonicotinamide: crystal structure and Hirshfeld surface analysis
Authors of publication	Sowa, Michał; Ślepokura, Katarzyna; Matczak-Jon, Ewa
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1267 - 1272
a	8.233 ± 0.003 Å
b	11.872 ± 0.004 Å
c	13.773 ± 0.004 Å
α	109.61 ± 0.03°
β	95.34 ± 0.03°
γ	109.75 ± 0.03°
Cell volume	1160.7 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0755
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019219.cif
91123	2013-12-09	cif/ Adding structures of 2019219 via cif-deposit CGI script.	2019219.cif