Crystallography Open Database

Information card for entry 1504148

Preview

Coordinates	1504148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cl2 O
Calculated formula	C22 H18 Cl2 O
SMILES	Clc1ccc(C2=C(C(=O)[C@H]3[C@@H]4CC[C@H]([C@@H]23)C4)c2ccc(Cl)cc2)cc1
Title of publication	Asymmetric intermolecular Pauson-Khand reaction of symmetrically substituted alkynes.
Authors of publication	Ji, Yining; Riera, Antoni; Verdaguer, Xavier
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4346 - 4349
a	10.5484 ± 0.0005 Å
b	8.7351 ± 0.0004 Å
c	10.6236 ± 0.0006 Å
α	90°
β	114.794 ± 0.001°
γ	90°
Cell volume	888.64 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1052
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
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.	1504148.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504148.cif
39412	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504148 via cif-deposit CGI script.	1504148.cif