Crystallography Open Database

Information card for entry 1501794

Preview

Coordinates	1501794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 N4 O10
Calculated formula	C24 H24 N4 O10
SMILES	O1C(=C(O)C(=O)c2c(O)cc(O)cc12)c1cc(O)c(O)cc1.O=C1N(C(=O)N(c2ncn(c12)C)C)C.OC
Title of publication	Cocrystals of quercetin with improved solubility and oral bioavailability.
Authors of publication	Smith, Adam J.; Kavuru, Padmini; Wojtas, Lukasz; Zaworotko, Michael J.; Shytle, R. Douglas
Journal of publication	Molecular pharmaceutics
Year of publication	2011
Journal volume	8
Journal issue	5
Pages of publication	1867 - 1876
a	10.3089 ± 0.0003 Å
b	14.8531 ± 0.0004 Å
c	15.1994 ± 0.0005 Å
α	90°
β	100.612 ± 0.002°
γ	90°
Cell volume	2287.51 ± 0.12 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	0.062
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1501794.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501794.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501794.cif
35148	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501794 via cif-deposit CGI script.	1501794.cif