Crystallography Open Database

Information card for entry 7239751

Preview

Coordinates	7239751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 N O2 S Se
Calculated formula	C30 H25 N O2 S Se
Title of publication	An unconventional sulfur-to-selenium-to-carbon radical transfer: chemo-and regioselective cyclization of yne-ynamides
Authors of publication	Dutta, Shubham; Prabagar, B.; Vanjari, Rajeshwer; Gandon, Vincent; Sahoo, Akhila K.
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	4
Pages of publication	1113 - 1118
a	6.2629 ± 0.0011 Å
b	18.353 ± 0.003 Å
c	22.063 ± 0.005 Å
α	90°
β	92.471 ± 0.007°
γ	90°
Cell volume	2533.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0794
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1677
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257585 (current)	2020-10-06	cif/ Updating files of 7239751 Original log message: Adding full bibliography for 7239751.cif.	7239751.cif
248989	2020-03-05	cif/ Updating files of 7239751 Original log message: Adding full bibliography for 7239751.cif.	7239751.cif
246798	2020-01-14	cif/ Adding structures of 7239751 via cif-deposit CGI script.	7239751.cif