Crystallography Open Database

Information card for entry 1503629

Preview

Coordinates	1503629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O5
Calculated formula	C20 H21 N2 O5
SMILES	n1(cc(c(=O)c2c1cccc2)c1c(=O)c2c(n(c1)C)cccc2)C.O.O.O
Title of publication	Pd-catalyzed dehydrogenative cross-coupling of polyfluoroarenes with heteroatom-substituted enones.
Authors of publication	Chen, Fei; Feng, Zhang; He, Chun-Yang; Wang, Hao-Yang; Guo, Yin-Long; Zhang, Xingang
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	4
Pages of publication	1176 - 1179
a	15.278 ± 0.002 Å
b	15.133 ± 0.002 Å
c	15.916 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3679.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1344
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.2164
Weighted residual factors for all reflections included in the refinement	0.2654
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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.	1503629.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503629.cif
37980	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503629 via cif-deposit CGI script.	1503629.cif