Crystallography Open Database

Information card for entry 4069274

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Coordinates	4069274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 S
Calculated formula	C15 H12 S
SMILES	s1c2Cc3cccc(c3[C@H](c2cc1)C#C)C
Title of publication	Ruthenium-Catalyzed Enantioselective Intramolecular Propargylation of Thiophenes with Propargylic Alcohols
Authors of publication	Kanao, Keiichiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	9
Pages of publication	2920
a	4.6647 ± 0.0003 Å
b	17.0822 ± 0.0009 Å
c	29.1293 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2321.1 ± 0.2 Å³
Cell temperature	173.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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