Crystallography Open Database

Information card for entry 1506576

Preview

Coordinates	1506576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 Cl O2
Calculated formula	C16 H21 Cl O2
SMILES	Cl/C(=C\OC12CC3CC(CC(C1)C3)C2)C(=O)/C=C\C
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	11.7815 ± 0.0007 Å
b	10.3316 ± 0.0006 Å
c	12.8152 ± 0.0008 Å
α	90°
β	114.146 ± 0.001°
γ	90°
Cell volume	1423.41 ± 0.15 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	0.0409
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1506576.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506576.cif
50418	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506576 via cif-deposit CGI script.	1506576.cif