Crystallography Open Database

Information card for entry 1505184

Preview

Coordinates	1505184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N4 O5
Calculated formula	C19 H18 N4 O5
SMILES	Cn1cnc2c1C(=O)N(C)C(=O)N2C.Oc1ccc2c(c1)ccc(c2)C(=O)O
Title of publication	Co-Crystals of Caffeine and Hydroxy-2-naphthoic Acids: Unusual Formation of the Carboxylic Acid Dimer in the Presence of a Heterosynthon
Authors of publication	Bučar, Dejan-Krešimir; Henry, Rodger F.; Lou, Xiaochun; Duerst, Richard W.; Borchardt, Thomas B.; MacGillivray, Leonard R.; Zhang, Geoff G. Z.
Journal of publication	Molecular Pharmaceutics
Year of publication	2007
Journal volume	4
Journal issue	3
Pages of publication	339
a	8.029 ± 0.003 Å
b	8.592 ± 0.003 Å
c	13.996 ± 0.005 Å
α	106.475 ± 0.005°
β	98.162 ± 0.005°
γ	104.904 ± 0.006°
Cell volume	870.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0757
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.53
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1505184.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505184.cif
45394	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505184 via cif-deposit CGI script.	1505184.cif