Crystallography Open Database

Information card for entry 1518016

Preview

Coordinates	1518016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 F7 O4
Calculated formula	C16 H13 F7 O4
SMILES	Fc1c(cc(cc1)CC(=O)OC(C(F)(F)F)C(F)(F)F)/C=C/C(=O)OCC
Title of publication	Meta-selective arene C-h bond olefination of arylacetic Acid using a nitrile-based directing group.
Authors of publication	Bera, Milan; Modak, Atanu; Patra, Tuhin; Maji, Arun; Maiti, Debabrata
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5760 - 5763
a	19.359 ± 0.018 Å
b	11.219 ± 0.011 Å
c	7.697 ± 0.007 Å
α	90°
β	93.446 ± 0.014°
γ	90°
Cell volume	1669 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.2444
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.7107 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.	1518016.cif
127260	2014-11-12	cif/ Updating files of 1518016 Original log message: Adding full bibliography for 1518016.cif.	1518016.cif
125422	2014-10-15	cif/ Adding structures of 1518016 via cif-deposit CGI script.	1518016.cif