Crystallography Open Database

Information card for entry 7053041

Preview

Coordinates	7053041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Cl N O3
Calculated formula	C19 H14 Cl N O3
SMILES	Clc1ccc(c2[nH]c(cc2C(=O)c2ccccc2)C(=O)OC)cc1
Title of publication	Direct synthesis of pyrroles via 1,3-dipolar cycloaddition of azomethine ylides with ynones
Authors of publication	Wang, Zheng; Shi, Ying; Luo, Xiaoyan; Han, De-Man; Deng, Wei-Ping
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	6
Pages of publication	1742
a	12.9597 ± 0.0011 Å
b	9.6741 ± 0.0008 Å
c	13.3527 ± 0.0011 Å
α	90°
β	100.796 ± 0.002°
γ	90°
Cell volume	1644.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0495
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180084 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053041.cif
86993	2013-07-12	cif/ Adding structures of 7053041 via cif-deposit CGI script.	7053041.cif