Crystallography Open Database

Information card for entry 7158447

Preview

Coordinates	7158447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N O2 S2 Se
Calculated formula	C15 H17 N O2 S2 Se
Title of publication	Time-economical synthesis of selenofunctionalized heterocycles <i>via</i> I<sub>2</sub>O<sub>5</sub>-mediated selenylative heterocyclization.
Authors of publication	Zhou, Chen-Fan; Zhang, Yun-Qian; Ling, Yong; Ming, Liang; Xi, Xia; Liu, Gong-Qing; Zhang, Yanan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	2
Pages of publication	420 - 426
a	8.0638 ± 0.0005 Å
b	8.215 ± 0.0007 Å
c	24.112 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1597.3 ± 0.2 Å³
Cell temperature	100.01 ± 0.11 K
Ambient diffraction temperature	100.01 ± 0.11 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
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
272775 (current)	2022-02-04	cif/ Updating files of 7158446, 7158447 Original log message: Adding full bibliography for 7158446--7158447.cif.	7158447.cif
271463	2021-12-16	cif/ Adding structures of 7158446, 7158447 via cif-deposit CGI script.	7158447.cif