Crystallography Open Database

Information card for entry 1502748

Preview

Coordinates	1502748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 N3 O2
Calculated formula	C18 H17 N3 O2
SMILES	n1c2nc(ccc2ccc1NC(=O)/C=C/c1ccccc1)C.O
Title of publication	trans-Pyridyl and naphthyridyl cinnamides as alternatives for urea in complexation of carboxylic acid and formation of water-templated assemblies in the solid state.
Authors of publication	Ghosh, Kumaresh; Sen, Tanushree; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula
Journal of publication	The journal of physical chemistry. B
Year of publication	2010
Journal volume	114
Journal issue	1
Pages of publication	321 - 329
a	12.7765 ± 0.0007 Å
b	18.7383 ± 0.0009 Å
c	6.5565 ± 0.0004 Å
α	90°
β	99.574 ± 0.002°
γ	90°
Cell volume	1547.83 ± 0.15 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0574
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1502748.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502748.cif
36695	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502748 via cif-deposit CGI script.	1502748.cif