Crystallography Open Database

Information card for entry 7155709

Preview

Coordinates	7155709.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-thio Indole-derivative
Chemical name	3-thio Indole-derivative
Formula	C28 H22 N2 O S
Calculated formula	C28 H22 N2 O S
SMILES	S(c1c2c(n(Cc3ccccc3)c1)cccc2)c1nc(c2ccccc2)c2COCc2c1
Title of publication	Synthesis of 3-(2-Thiopyridiyl)indoles via Ruthenium Catalyzed [2+2+2] Cycloaddition of Diynes and 3-Thiocyanatoindoles
Authors of publication	Chowdhury, Hrishikesh; Goswami, Avijit
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	10.1014 ± 0.0007 Å
b	11.8755 ± 0.0008 Å
c	19.3441 ± 0.0014 Å
α	80.723 ± 0.003°
β	80.515 ± 0.004°
γ	89.777 ± 0.004°
Cell volume	2258.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2438
Residual factor for significantly intense reflections	0.1196
Weighted residual factors for significantly intense reflections	0.217
Weighted residual factors for all reflections included in the refinement	0.263
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197913 (current)	2017-06-17	cif/ Adding structures of 7155706, 7155707, 7155708, 7155709 via cif-deposit CGI script.	7155709.cif