Crystallography Open Database

Information card for entry 4109802

Preview

Coordinates	4109802.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tricyclic Lactone
Formula	C11 H13 O3
Calculated formula	C11 H14 O3
SMILES	O=C1CCC[C@@]23OC(=O)[C@@H]2CC[C@@]13C
Title of publication	Enantioselective Synthesis of α,α-Disubstituted Cyclopentenes by an N-Heterocyclic Carbene-Catalyzed Desymmetrization of 1,3-Diketones
Authors of publication	Manabu Wadamoto; Eric M. Phillips; Troy E. Reynolds; Karl A. Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10098 - 10099
a	6.765 ± 0.002 Å
b	18.967 ± 0.006 Å
c	7.707 ± 0.002 Å
α	90°
β	90.286 ± 0.005°
γ	90°
Cell volume	988.9 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1871
Residual factor for significantly intense reflections	0.1608
Weighted residual factors for significantly intense reflections	0.4399
Weighted residual factors for all reflections included in the refinement	0.4531
Goodness-of-fit parameter for all reflections included in the refinement	1.655
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
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109802.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109802.cif
58580	2012-05-29	cif/ Adding structures of 4109802 via cif-deposit CGI script.	4109802.cif