Crystallography Open Database

Information card for entry 1502836

Preview

Coordinates	1502836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Cl O4
Calculated formula	C22 H19 Cl O4
SMILES	Clc1ccc([C@@]2(OC(=O)C=C2)[C@H](c2cccc(c2)C)C(=C)C(=O)OC)cc1
Title of publication	Direct asymmetric allylic alkylation of butenolides with Morita-Baylis-Hillman carbonates.
Authors of publication	Cui, Hai-Lei; Huang, Ji-Rong; Lei, Jie; Wang, Zhao-Feng; Chen, Shi; Wu, Li; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	720 - 723
a	6.7271 ± 0.0008 Å
b	8.4431 ± 0.001 Å
c	33.243 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1888.1 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0332
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1502836.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502836.cif
36795	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502836 via cif-deposit CGI script.	1502836.cif