Crystallography Open Database

Information card for entry 4030200

Preview

Coordinates	4030200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 Cl N2 O2
Calculated formula	C19 H13 Cl N2 O2
SMILES	c1(ccc(cc1)c1c2c(cc(c1)OC(=O)C)n1c(cccc1)n2)Cl
Title of publication	Substituent electronic effects govern direct intramolecular C-N cyclization of N-(Biphenyl)pyridin-2-amines induced by hypervalent iodine(III) reagents.
Authors of publication	Chu, Jean-Ho; Hsu, Wen-Ting; Wu, Yi-Hua; Chiang, Meng-Fan; Hsu, Nan-Hai; Huang, Hao-Ping; Wu, Ming-Jung
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	23
Pages of publication	11395 - 11408
a	24.266 ± 0.017 Å
b	5.72 ± 0.004 Å
c	13.017 ± 0.01 Å
α	90°
β	120.428 ± 0.01°
γ	90°
Cell volume	1558 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1849
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1801
Weighted residual factors for all reflections included in the refinement	0.2653
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
178481 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02.	4030200.cif
131388	2015-02-07	cif/ Updating files of 4030200, 4030201 Original log message: Adding full bibliography for 4030200--4030201.cif.	4030200.cif
127704	2014-11-21	cif/ Adding structures of 4030200 via cif-deposit CGI script.	4030200.cif