Crystallography Open Database

Information card for entry 4133431

Preview

Coordinates	4133431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 F3 O3
Calculated formula	C20 H17 F3 O3
SMILES	FC(F)(F)c1ccc(C2(C/C(=C/C(=O)O)C2)c2ccc(OC)cc2)cc1
Title of publication	Allenoates in Enantioselective [2+2] Cycloadditions: From a Mechanistic Curiosity to a Stereospecific Transformation.
Authors of publication	Wiest, Johannes M.; Conner, Michael L.; Brown, M. Kevin
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	46
Pages of publication	15943 - 15949
a	27.392 ± 0.003 Å
b	8.3185 ± 0.0007 Å
c	18.8264 ± 0.0019 Å
α	90°
β	126.339 ± 0.003°
γ	90°
Cell volume	3455.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1744
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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