Crystallography Open Database

Information card for entry 7062178

Preview

Coordinates	7062178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N O2 S2
Calculated formula	C19 H21 N O2 S2
SMILES	S(C(=S)N1CCCC1)C(c1c2c(ccc1)cccc2)C(=O)OCC
Title of publication	Visible-light-mediated C(sp3)–H functionalization of alkyl arylacetates: an easy approach to S-benzyl dithiocarbamate acetates
Authors of publication	Kumar, Mahesh; Vishwakarma, Ramesh Kumar; Preeti,; Singh, Krishna Nand
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	5
Pages of publication	2412 - 2416
a	15.3229 ± 0.0003 Å
b	8.7687 ± 0.0002 Å
c	13.8326 ± 0.0003 Å
α	90°
β	104.502 ± 0.002°
γ	90°
Cell volume	1799.36 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0506
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
281511 (current)	2023-03-04	cif/ Updating files of 7062178 Original log message: Adding full bibliography for 7062178.cif.	7062178.cif
280013	2022-12-23	cif/ Adding structures of 7062178 via cif-deposit CGI script.	7062178.cif