Crystallography Open Database

Information card for entry 7159917

Preview

Coordinates	7159917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 Ca N2 O S
Calculated formula	C19 H15 Ca N2 O S
SMILES	Clc1ccc2c(SC#N)c(n(c2c1)CC=C)c1ccc(OC)cc1
Title of publication	Me<sub>3</sub>SiBr-promoted cascade electrophilic thiocyanation/cyclization of <i>ortho</i>-alkynylanilines to synthesize indole derivatives.
Authors of publication	Wang, Qing; Shao, Chukai; Hua, Ruirui; Yin, Hongquan; Chen, Fu-Xue
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	20
Pages of publication	4031 - 4035
a	9.392 ± 0.0001 Å
b	12.6535 ± 0.0002 Å
c	14.9156 ± 0.0002 Å
α	90°
β	102.255 ± 0.002°
γ	90°
Cell volume	1732.2 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2472
Weighted residual factors for all reflections included in the refinement	0.2539
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297302 (current)	2025-01-13	Marked entry 7159917 as having experimental errors.	7159917.cif
293256	2024-07-05	cif/ Updating files of 7159917 Original log message: Adding full bibliography for 7159917.cif.	7159917.cif
291360	2024-04-26	cif/ Adding structures of 7159917 via cif-deposit CGI script.	7159917.cif