Crystallography Open Database

Information card for entry 7053761

Preview

Coordinates	7053761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O2
Calculated formula	C20 H20 N2 O2
SMILES	c1(c(c(/C=C/c2cc(c(cc2)OC)OC)[nH]n1)C)c1ccccc1
Title of publication	The annular tautomerism of the curcuminoid NH-pyrazoles
Authors of publication	Cornago, Pilar; Cabildo, Pilar; Claramunt, Rosa M.; Bouissane, Latifa; Pinilla, Elena; Torres, M. Rosario; Elguero, José
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	1
Pages of publication	125
a	13.2363 ± 0.0013 Å
b	8.2769 ± 0.0008 Å
c	30.673 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3360.4 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1168
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1848
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
180091 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/37.	7053761.cif
96610	2014-01-29	cif/ Adding structures of 7053758, 7053759, 7053760, 7053761 via cif-deposit CGI script.	7053761.cif