Crystallography Open Database

Information card for entry 4130801

Preview

Coordinates	4130801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O3 S
Calculated formula	C18 H18 O3 S
SMILES	S(c1c(OCC(=O)O)c(ccc1)CC=C)c1ccc(cc1)C
Title of publication	Aryne 1,2,3-Trifunctionalization with Aryl Allyl Sulfoxides.
Authors of publication	Li, Yuanyuan; Qiu, Dachuan; Gu, Rongrong; Wang, Junli; Shi, Jiarong; Li, Yang
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	34
Pages of publication	10814 - 10817
a	6.1119 ± 0.0003 Å
b	10.41 ± 0.0011 Å
c	13.6296 ± 0.0015 Å
α	76.812 ± 0.009°
β	81.978 ± 0.007°
γ	82.825 ± 0.007°
Cell volume	832.15 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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