Crystallography Open Database

Information card for entry 1516767

Preview

Coordinates	1516767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N2 O
Calculated formula	C22 H21 N2 O
SMILES	O=C(Nc1c2ncccc2c(cc1)C/C=C/c1ccccc1)CCC
Title of publication	Iron-Catalyzed, Chelation-Induced Remote C-H Allylation of Quinolines via 8-Amido Assistance.
Authors of publication	Cong, Xuefeng; Zeng, Xiaoming
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3716
a	16.8889 ± 0.0013 Å
b	5.4753 ± 0.0004 Å
c	19.842 ± 0.0015 Å
α	90°
β	108.531 ± 0.001°
γ	90°
Cell volume	1739.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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 all reflections	0.0534
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	1516767.cif
121374	2014-08-05	cif/ Updating files of 1516766, 1516767 Original log message: Adding full bibliography for 1516766--1516767.cif.	1516767.cif
118864	2014-07-02	cif/ Adding structures of 1516767 via cif-deposit CGI script.	1516767.cif