Crystallography Open Database

Information card for entry 4038796

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Coordinates	4038796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 O S2
Calculated formula	C15 H18 O S2
Title of publication	Enantioselective α-Functionalization of 1,3-Dithianes by Iridium-Catalyzed Allylic Substitution.
Authors of publication	Wang, Panpan; Jiang, Qian; Zhao, Ruibo; Xie, Xingang; Tang, Shouchu; Wang, Xiaolei
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	19
Pages of publication	12456 - 12467
a	8.4921 ± 0.0011 Å
b	11.0952 ± 0.0014 Å
c	8.7511 ± 0.0011 Å
α	90°
β	118.324 ± 0.002°
γ	90°
Cell volume	725.83 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0284
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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