Crystallography Open Database

Information card for entry 4103596

Preview

Structure parameters

Formula	C20 H20 O2
Calculated formula	C20 H20 O2
SMILES	C1C(=C(C=C1c1cc2ccccc2cc1)CCC)C(=O)OC
Title of publication	Highly Enantioselective Rh2(S-DOSP)4- Catalyzed Cyclopropenation of Alkynes with Styryldiazoacetates
Authors of publication	John F. Briones; Jørn Hansen; Kenneth I. Hardcastle; Jochen Autschbach; Huw M. L. Davies
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17211 - 17215
a	8.4047 ± 0.0004 Å
b	5.5397 ± 0.0003 Å
c	17.0558 ± 0.0007 Å
α	90°
β	91.048 ± 0.003°
γ	90°
Cell volume	793.98 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.043
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4103596.cif
178781	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 4/10/35.	4103596.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103596.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103596.cif
26629	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103596 via cif-deposit CGI script.	4103596.cif