Crystallography Open Database

Information card for entry 4109801

Preview

Coordinates	4109801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 N O2
Calculated formula	C18 H16 O2
SMILES	O1[C@H]2C[C@H](c3ccccc3)[C@@H](c3ccccc3)[C@H]2C1=O.O1[C@@H]2C[C@@H](c3ccccc3)[C@H](c3ccccc3)[C@@H]2C1=O
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	11.101 ± 0.006 Å
b	7.937 ± 0.004 Å
c	14.958 ± 0.008 Å
α	90°
β	90.927 ± 0.009°
γ	90°
Cell volume	1317.8 ± 1.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1488
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.1707
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	4109801.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109801.cif
58579	2012-05-29	cif/ Adding structures of 4109801 via cif-deposit CGI script.	4109801.cif