Crystallography Open Database

Information card for entry 1503812

Preview

Coordinates	1503812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Cl N2 O4
Calculated formula	C22 H19 Cl N2 O4
SMILES	Clc1n2c(c(c1c1n3c(c(c1)C(=O)OC)cc(cc3)C)C(=O)OC)cc(cc2)C
Title of publication	Synthesis of 3-haloindolizines by copper(II) halide mediated direct functionalization of indolizines.
Authors of publication	Xia, Ji-Bao; You, Shu-Li
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	5
Pages of publication	1187 - 1190
a	6.8172 ± 0.0007 Å
b	10.3242 ± 0.001 Å
c	29.214 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2056.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1503812.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503812.cif
39102	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503812 via cif-deposit CGI script.	1503812.cif