Crystallography Open Database

Information card for entry 4118349

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Structure parameters

Formula	C18 H16 O2
Calculated formula	C18 H16 O2
SMILES	[C@@]1(C(=C1c1ccccc1)C)(c1ccccc1)C(=O)OC
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	10.7312 ± 0.0006 Å
b	6.0144 ± 0.0004 Å
c	11.0902 ± 0.0007 Å
α	90°
β	103.15 ± 0.002°
γ	90°
Cell volume	697.01 ± 0.08 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	0.0301
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	4118349.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.	4118349.cif
75874	2013-03-13	cif/ Adding structures of 4118349 via cif-deposit CGI script.	4118349.cif