Crystallography Open Database

Information card for entry 4103994

Preview

Coordinates	4103994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 F3 N O2
Calculated formula	C24 H18 F3 N O2
SMILES	FC(F)(F)c1ccc(C2/C(=C\c3ccccc3)N(c3ccc(OC)cc3)C2=O)cc1
Title of publication	Five-Bond Cleavage in Copper-Catalyzed Skeletal Rearrangement of O-Propargyl Arylaldoximes to β-Lactams
Authors of publication	Itaru Nakamura; Toshiharu Araki; Masahiro Terada
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2804 - 2805
a	9.8 ± 0.003 Å
b	9.819 ± 0.003 Å
c	21.005 ± 0.008 Å
α	79.398 ± 0.011°
β	80.237 ± 0.011°
γ	79.763 ± 0.012°
Cell volume	1935.4 ± 1.1 Å³
Cell temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.2926
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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