Crystallography Open Database

Information card for entry 4031132

Preview

Coordinates	4031132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Cl N O2
Calculated formula	C16 H12 Cl N O2
SMILES	Clc1ccc(c2c(c3n(c2)cccc3)C(=O)OC)cc1
Title of publication	Synthesis of Indolizines through Oxidative Linkage of C-C and C-N Bonds from 2-Pyridylacetates.
Authors of publication	Chandra Mohan, Darapaneni; Ravi, Chitrakar; Pappula, Venkatanarayana; Adimurthy, Subbarayappa
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	13
Pages of publication	6846 - 6855
a	7.635 ± 0.0008 Å
b	15.3201 ± 0.0015 Å
c	23.135 ± 0.002 Å
α	90°
β	91.59 ± 0.002°
γ	90°
Cell volume	2705 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.222
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031132.cif
140139	2015-07-05	cif/ Updating files of 4031132, 4031133 Original log message: Adding full bibliography for 4031132--4031133.cif.	4031132.cif
139359	2015-06-19	cif/ Adding structures of 4031132 via cif-deposit CGI script.	4031132.cif