Crystallography Open Database

Information card for entry 2238888

Preview

Coordinates	2238888.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
Formula	C21 H18 Cl F O3
Calculated formula	C21 H18 Cl F O3
Title of publication	Ethyl 6-(4-chlorophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
Authors of publication	Sapnakumari, M.; Narayana, B.; Yathirajan, H.S.; Jasinski, Jerry P.; Butcher, Ray J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1839 - o1840
a	11.6611 ± 0.0005 Å
b	13.1823 ± 0.0005 Å
c	13.2251 ± 0.0005 Å
α	77.25 ± 0.003°
β	87.32 ± 0.003°
γ	67.342 ± 0.004°
Cell volume	1828.15 ± 0.14 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238888.cif
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2238888.cif
92254	2014-01-12	cif/ Adding structures of 2238888 via cif-deposit CGI script.	2238888.cif