Crystallography Open Database

Information card for entry 1501795

Preview

Coordinates	1501795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 O8
Calculated formula	C21 H16 N2 O8
SMILES	Oc1cc(c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O)O.O=C(c1ccncc1)N
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	4.978 ± 0.001 Å
b	12.636 ± 0.003 Å
c	15.571 ± 0.003 Å
α	110.53 ± 0.03°
β	97.63 ± 0.03°
γ	99.39 ± 0.03°
Cell volume	885.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.089
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501795.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501795.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501795.cif
35149	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501795 via cif-deposit CGI script.	1501795.cif