Crystallography Open Database

Information card for entry 1506577

Preview

Coordinates	1506577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 Cl O2
Calculated formula	C17 H23 Cl O2
SMILES	Cl/C(=C\OC12CC3CC(CC(C1)C3)C2)C(=O)/C=C/CC
Title of publication	Stereospecific synthesis of dienones via a torquoselective retro-Nazarov reaction.
Authors of publication	Harmata, Michael; Lee, Dong Reyoul; Barnes, Charles L.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	9
Pages of publication	1881 - 1883
a	7.5148 ± 0.0007 Å
b	21.084 ± 0.002 Å
c	10.2821 ± 0.001 Å
α	90°
β	108.583 ± 0.002°
γ	90°
Cell volume	1544.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0566
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1506577.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506577.cif
50419	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506577 via cif-deposit CGI script.	1506577.cif