Crystallography Open Database

Information card for entry 7156276

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Coordinates	7156276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Br O4 S
Calculated formula	C20 H19 Br O4 S
Title of publication	Phosphine-catalysed α-umpolung addition of nucleophiles to δ-acetoxy allenoates: stereoselective synthesis of 2,4-dienoates.
Authors of publication	Hou, Yading; Zhang, Yuwen; Tong, Xiaofeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	29
Pages of publication	5245 - 5249
a	7.5123 ± 0.0003 Å
b	12.1628 ± 0.0006 Å
c	12.1719 ± 0.0004 Å
α	63.522 ± 0.001°
β	79.736 ± 0.001°
γ	89.681 ± 0.002°
Cell volume	976.11 ± 0.07 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 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 all reflections	0.0978
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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