Crystallography Open Database

Information card for entry 4109803

Preview

Coordinates	4109803.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cyclopentene Absolute Structure
Formula	C26 H24 Br N O2
Calculated formula	C26 H24 Br N O2
SMILES	Brc1ccc(NC(=O)O[C@@H]([C@]2(C(=CCC2)c2ccccc2)C)c2ccccc2)cc1
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	9.2308 ± 0.0005 Å
b	23.025 ± 0.0013 Å
c	10.6007 ± 0.0006 Å
α	90°
β	92.971 ± 0.001°
γ	90°
Cell volume	2250 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	0.836
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.	4109803.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109803.cif
58581	2012-05-29	cif/ Adding structures of 4109803 via cif-deposit CGI script.	4109803.cif