Crystallography Open Database

Information card for entry 7062686

Preview

Coordinates	7062686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O2 S
Calculated formula	C16 H16 O2 S
SMILES	S(=O)(=O)(C/C=C/c1ccccc1)c1ccc(cc1)C
Title of publication	Regiodivergent sulfonylation of terminal olefins via dearomative rearrangement
Authors of publication	Blé-González, Ever A.; Isbel, Stephen R.; Ojo, Olatunji S.; Hillesheim, Patrick C.; Zeller, Matthias; Bugarin, Alejandro
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	36
Pages of publication	17020 - 17025
a	10.367 ± 0.0004 Å
b	5.5115 ± 0.0002 Å
c	12.1835 ± 0.0005 Å
α	90°
β	95.746 ± 0.002°
γ	90°
Cell volume	692.64 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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