Crystallography Open Database

Information card for entry 7244984

Preview

Coordinates	7244984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N3 O2 S
Calculated formula	C27 H21 N3 O2 S
SMILES	S(=O)(=O)(N1c2c(cccc2)C(=N/c2ccccc2)\C1=N/c1ccccc1)c1ccc(cc1)C
Title of publication	Electrochemical triamination of alkynes: controllable synthesis of functionalized indolines and indoles
Authors of publication	Meng, Xiangtai; Xu, Hehua; Liu, Rui; Zheng, Yu; Huang, Shenlin
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	12
Pages of publication	4754 - 4760
a	9.8859 ± 0.001 Å
b	9.9067 ± 0.0009 Å
c	23.766 ± 0.002 Å
α	89.459 ± 0.007°
β	81.983 ± 0.008°
γ	73.84 ± 0.008°
Cell volume	2212.7 ± 0.4 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.1101
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.1899
Weighted residual factors for all reflections included in the refinement	0.2028
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
276629 (current)	2022-07-06	cif/ Updating files of 7244984, 7244985 Original log message: Adding full bibliography for 7244984--7244985.cif.	7244984.cif
275650	2022-05-26	cif/ Adding structures of 7244984, 7244985 via cif-deposit CGI script.	7244984.cif