Crystallography Open Database

Information card for entry 1553450

Preview

Coordinates	1553450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 N S
Calculated formula	C21 H13 N S
SMILES	s1c2nc3ccccc3c2c(c2c1cccc2)c1ccccc1
Title of publication	Copper-catalyzed tandem arylation‒cyclization of 2-alkynylaryl isothiocyanates with diaryliodonium salts: an efficient synthesis of thiochromeno[2,3-b]indoles
Authors of publication	Wen, Li-Rong; Shen, Qiang-Yu; Guo, Wei-Si; Li, Ming
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	7
Pages of publication	870
a	7.187 ± 0.003 Å
b	10.356 ± 0.004 Å
c	11.075 ± 0.004 Å
α	66.214 ± 0.01°
β	86.273 ± 0.017°
γ	89.284 ± 0.017°
Cell volume	752.6 ± 0.5 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
235011 (current)	2019-11-23	cif/ Adding structures of 1553450, 1553451 via cif-deposit CGI script.	1553450.cif