Crystallography Open Database

Information card for entry 1516176

Preview

Coordinates	1516176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N2 O3
Calculated formula	C14 H16 N2 O3
SMILES	n1c2C(=O)N(/C(=C/C(=O)OCCCC)c2ccc1)C
Title of publication	Rh(III)-Catalyzed Cascade Oxidative Olefination/Cyclization of Picolinamides and Alkenes via C-H Activation.
Authors of publication	Cai, Shangjun; Chen, Chao; Shao, Peng; Xi, Chanjuan
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	3142 - 3145
a	7.5875 ± 0.0015 Å
b	21.568 ± 0.004 Å
c	8.3245 ± 0.0017 Å
α	90°
β	110.26 ± 0.03°
γ	90°
Cell volume	1278 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0584
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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.	1516176.cif
119327	2014-07-05	cif/ Updating files of 1516175, 1516176 Original log message: Adding full bibliography for 1516175--1516176.cif.	1516176.cif
114117	2014-05-22	cif/ Adding structures of 1516176 via cif-deposit CGI script.	1516176.cif