Crystallography Open Database

Information card for entry 4036962

Preview

Coordinates	4036962.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl (Z)-3-phenyl-2-(phenylthio)-3-(vinyloxy)acrylate
Formula	C19 H18 O3 S
Calculated formula	C19 H18 O3 S
SMILES	S(/C(=C(/OC=C)c1ccccc1)C(=O)OCC)c1ccccc1
Title of publication	Synthesis and Photocatalytic Reactivity of Vinylsulfonium Ylides.
Authors of publication	Klose, Immo; Misale, Antonio; Maulide, Nuno
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	16
Pages of publication	7201 - 7210
a	9.8222 ± 0.001 Å
b	8.1367 ± 0.0009 Å
c	42.794 ± 0.005 Å
α	90°
β	95.322 ± 0.003°
γ	90°
Cell volume	3405.4 ± 0.6 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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