Crystallography Open Database

Information card for entry 1544365

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Coordinates	1544365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 O S
Calculated formula	C13 H10 O S
SMILES	s1c2cc(OC)ccc2c2c1cccc2
Title of publication	Transition-Metal-Free Diarylannulated Sulfide and Selenide Construction via Radical/Anion-Mediated Sulfur-Iodine and Selenium-Iodine Exchange.
Authors of publication	Wang, Ming; Fan, Qiaoling; Jiang, Xuefeng
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	21
Pages of publication	5756 - 5759
a	13.6637 ± 0.0007 Å
b	5.6795 ± 0.0003 Å
c	13.4061 ± 0.0007 Å
α	90°
β	96.068 ± 0.002°
γ	90°
Cell volume	1034.52 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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