Crystallography Open Database

Information card for entry 1553147

Preview

Coordinates	1553147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 Au I N3 O
Calculated formula	C23 H19 Au I N3 O
SMILES	[Au](I)=C1N(c2c(N1c1ccccc1C1=N[C@H](CO1)c1ccccc1)cccc2)C
Title of publication	Selectfluor promoted NHC‒oxazoline gold(i) complex catalyzed cycloaddition/oxidation reaction of enynones with alkenes
Authors of publication	Xu, Qin; Gu, Peng; Wang, Feijun; Shi, Min
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	11
Pages of publication	1475
a	10.3025 ± 0.0005 Å
b	16.0231 ± 0.0008 Å
c	26.3966 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4357.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0467
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	0.924
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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