Crystallography Open Database

Information card for entry 7155708

Preview

Coordinates	7155708.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Indole-C3-thio pyridine derivative2
Chemical name	Indole-C3-thio pyridine derivative2
Formula	C31 H30 N2 O2 S
Calculated formula	C31 H30 N2 O2 S
SMILES	S(c1ncc2c(CC3(C(=O)CC(C)(C)CC3=O)C2)c1)c1c(n(Cc2ccccc2)c2c1cccc2)C
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	17.5208 ± 0.0009 Å
b	12.0966 ± 0.0007 Å
c	12.4375 ± 0.0006 Å
α	90°
β	94.984 ± 0.002°
γ	90°
Cell volume	2626.1 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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 all reflections	0.0781
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7155708.cif