Crystallography Open Database

Information card for entry 4118349

Preview

Coordinates	4118349.cif
Original paper (by DOI)	HTML

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

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