Crystallography Open Database

Information card for entry 7156971

Preview

Coordinates	7156971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 S
Calculated formula	C13 H16 S
Title of publication	(Z)-Tetrahydrothiophene and (Z)-tetrahydrothiopyran synthesis through nucleophilic substitution and intramolecular cycloaddition of alkynyl halides and EtOCS<sub>2</sub>K.
Authors of publication	Luo, Xianglin; Li, Yibiao; Chen, Xiuwen; Song, Zhiyan; Liang, Junyi; Liao, Chunshu; Zhu, Zhongzhi; Chen, Lu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	31
Pages of publication	7315 - 7319
a	12.8311 ± 0.0009 Å
b	7.0802 ± 0.0005 Å
c	12.066 ± 0.0008 Å
α	90°
β	90.396 ± 0.007°
γ	90°
Cell volume	1096.13 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
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	0.0528
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
225236 (current)	2019-11-08	cif/ Updating files of 7156971 Original log message: Adding full bibliography for 7156971.cif.	7156971.cif
216999	2019-07-13	cif/ Adding structures of 7156971 via cif-deposit CGI script.	7156971.cif