Crystallography Open Database

Information card for entry 1506067

Preview

Coordinates	1506067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 F3 N3 O3
Calculated formula	C14 H14 F3 N3 O3
SMILES	FC(F)(F)C(=O)N(C(C(=N#N)C(=O)OC)CC)c1ccccc1
Title of publication	2,3-migration in Rh(II)-catalyzed reactions of beta-trifluoroacetamido alpha-diazocarbonyl compounds.
Authors of publication	Xu, Feng; Zhang, Shiwei; Wu, Xiangnan; Liu, Yu; Shi, Weifeng; Wang, Jianbo
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3207 - 3210
a	13.072 ± 0.003 Å
b	7.8287 ± 0.0016 Å
c	15.19 ± 0.003 Å
α	90°
β	97.86 ± 0.03°
γ	90°
Cell volume	1539.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	1506067.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506067.cif
47970	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506067 via cif-deposit CGI script.	1506067.cif