Crystallography Open Database

Information card for entry 4030771

Preview

Coordinates	4030771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 F3 N4 O2
Calculated formula	C15 H9 F3 N4 O2
SMILES	FC(F)(F)c1cc(n2nncc2c2ccc(N(=O)=O)cc2)ccc1
Title of publication	Pd-catalyzed regioselective arylation on the C-5 position of N-aryl 1,2,3-triazoles.
Authors of publication	Yamajala, K. Durga Bhaskar; Patil, Mahendra; Banerjee, Shaibal
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	6
Pages of publication	3003 - 3011
a	25.7647 ± 0.0019 Å
b	7.9823 ± 0.0005 Å
c	15.4643 ± 0.001 Å
α	90°
β	117.091 ± 0.004°
γ	90°
Cell volume	2831.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.069
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030771.cif
134834	2015-04-04	cif/ Updating files of 4030771 Original log message: Adding full bibliography for 4030771.cif.	4030771.cif
133230	2015-03-06	cif/ Adding structures of 4030771 via cif-deposit CGI script.	4030771.cif