Crystallography Open Database

Information card for entry 1505935

Preview

Coordinates	1505935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O3
Calculated formula	C22 H22 O3
SMILES	O=C1O[C@]2(OCC[C@H]2c2ccccc2)C(=C1c1ccccc1)CCC.O=C1O[C@@]2(OCC[C@@H]2c2ccccc2)C(=C1c1ccccc1)CCC
Title of publication	A stereoselective synthetic route to 1,6-Dioxaspiro[4.4]non-3-en-2-ones from cyclopropyl alkyl ketones and alpha-ketoesters.
Authors of publication	Yang, Yong-Hua; Shi, Min
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	8
Pages of publication	1709 - 1712
a	15.4115 ± 0.0017 Å
b	15.2733 ± 0.0017 Å
c	15.5755 ± 0.0018 Å
α	90°
β	101.178 ± 0.002°
γ	90°
Cell volume	3596.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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.	1505935.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505935.cif
47864	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505935 via cif-deposit CGI script.	1505935.cif