Crystallography Open Database

Information card for entry 1516174

Preview

Coordinates	1516174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 F6 N4 O4
Calculated formula	C26 H22 F6 N4 O4
SMILES	C(c1c(c(C(=O)OCc2ccccc2)[nH]n1)C)(F)(F)F.C(c1c(c(C(=O)OCc2ccccc2)[nH]n1)C)(F)(F)F
Title of publication	Regioselective Cycloaddition of Trifluorodiazoethane with Electron-Deficient Allenic Esters and Ketones: Access to CF3-Substituted Pyrazolines and Pyrazoles.
Authors of publication	Zhang, Fa-Guang; Wei, Yi; Yi, Yu-Ping; Nie, Jing; Ma, Jun-An
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	3122 - 3125
a	29.895 ± 0.018 Å
b	12.375 ± 0.007 Å
c	15.464 ± 0.009 Å
α	90°
β	107.104 ± 0.006°
γ	90°
Cell volume	5468 ± 6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.2089
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1516174.cif
119319	2014-07-05	cif/ Updating files of 1516174 Original log message: Adding full bibliography for 1516174.cif.	1516174.cif
114115	2014-05-22	cif/ Adding structures of 1516174 via cif-deposit CGI script.	1516174.cif