Crystallography Open Database

Information card for entry 7157667

Preview

Coordinates	7157667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H30 O S2
Calculated formula	C15 H30 O S2
Title of publication	Synthesis of functional 1,2-dithiolanes from 1,3-bis-<i>tert</i>-butyl thioethers.
Authors of publication	Scheutz, Georg M.; Rowell, Jonathan L.; Wang, Fu-Sheng; Abboud, Khalil A.; Peng, Chi-How; Sumerlin, Brent S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	33
Pages of publication	6509 - 6513
a	5.0392 ± 0.0002 Å
b	8.4897 ± 0.0003 Å
c	38.3953 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1642.6 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0313
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
256165 (current)	2020-09-06	cif/ Updating files of 7157667, 7157668 Original log message: Adding full bibliography for 7157667--7157668.cif.	7157667.cif
255339	2020-08-15	cif/ Adding structures of 7157667, 7157668 via cif-deposit CGI script.	7157667.cif