Crystallography Open Database

Information card for entry 4034503

Preview

Coordinates	4034503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 N2 S
Calculated formula	C13 H10 N2 S
SMILES	c1(nc2c(cccc2)[nH]1)Sc1ccccc1
Title of publication	Chemoselective Chan-Lam Coupling Reactions between Benzimidazoline-2-thiones and Arylboronic Acids.
Authors of publication	Liu, Xing; Dong, Zhi-Bing
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	18
Pages of publication	11524 - 11532
a	27.438 ± 0.005 Å
b	8.466 ± 0.0016 Å
c	9.7512 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2265.1 ± 0.7 Å³
Cell temperature	296.15 ± 0.1 K
Ambient diffraction temperature	296.15 ± 0.1 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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