Crystallography Open Database

Information card for entry 7157986

Preview

Coordinates	7157986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 Cl N2 S
Calculated formula	C24 H17 Cl N2 S
SMILES	S(CC(=C\c1ccc(Cl)cc1)\C#N)c1c2ccccc2[nH]c1c1ccccc1
Title of publication	Iodine-catalyzed thioallylation of indoles using Bunte salts prepared from Baylis-Hillman bromides.
Authors of publication	Gupta, Prince Kumar; Yadav, Arvind Kumar; Sharma, Anup Kumar; Singh, Krishna Nand
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	15
Pages of publication	3484 - 3488
a	9.2203 ± 0.0003 Å
b	15.9604 ± 0.0005 Å
c	13.5514 ± 0.0004 Å
α	90°
β	97.921 ± 0.001°
γ	90°
Cell volume	1975.19 ± 0.11 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.073
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
264965 (current)	2021-05-05	cif/ Updating files of 7157986 Original log message: Adding full bibliography for 7157986.cif.	7157986.cif
263213	2021-03-21	cif/ Adding structures of 7157986 via cif-deposit CGI script.	7157986.cif