Crystallography Open Database

Information card for entry 4129805

Preview

Coordinates	4129805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O S
Calculated formula	C19 H17 N O S
SMILES	S(c1c(OC)cccc1Nc1ccccc1)c1ccccc1
Title of publication	Direct thioamination of arynes via reaction with sulfilimines and migratory N-arylation.
Authors of publication	Yoshida, Suguru; Yano, Takahisa; Misawa, Yoshihiro; Sugimura, Yasuyuki; Igawa, Kazunobu; Shimizu, Shigeomi; Tomooka, Katsuhiko; Hosoya, Takamitsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	44
Pages of publication	14071 - 14074
a	6.0234 ± 0.0008 Å
b	25.185 ± 0.004 Å
c	10.5237 ± 0.0014 Å
α	90°
β	90.087 ± 0.003°
γ	90°
Cell volume	1596.4 ± 0.4 Å³
Cell temperature	143 K
Ambient diffraction temperature	143 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	1.26
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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