Crystallography Open Database

Information card for entry 4118347

Preview

Structure parameters

Formula	C18 H15 Br O2
Calculated formula	C18 H15 Br O2
SMILES	Brc1ccc([C@]2(C(=C2C)c2ccccc2)C(=O)OC)cc1
Title of publication	Gold(I)-Catalyzed Asymmetric Cyclopropenation of Internal Alkynes
Authors of publication	John F. Briones; Huw M. L. Davies
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11916 - 11919
a	5.8806 ± 0.0003 Å
b	12.6232 ± 0.0006 Å
c	20.6562 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1533.35 ± 0.13 Å³
Cell temperature	173.2 K
Ambient diffraction temperature	173.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118347.cif
178954	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118347.cif
75872	2013-03-13	cif/ Adding structures of 4118347 via cif-deposit CGI script.	4118347.cif