Crystallography Open Database

Information card for entry 7127796

Preview

Coordinates	7127796.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3R,4R)-4-(2-(hydroxymethyl)thiophen-3-yl)-3-phenyltetrahydrothiophen-3-ol
Formula	C15 H16 O2 S2
Calculated formula	C15 H16 O2 S2
Title of publication	Enantioselective H-bond-directed vinylogous iminium ion strategy for the functionalization of vinyl-substituted heteroaryl aldehydes.
Authors of publication	Skrzyńska, Anna; Frankowski, Sebastian; Topolska, Aleksandra; Dyguda, Mateusz; Gao, Xin-Yue; Xu, Chang-Jiang; Chen, Ying-Chun; Albrecht, Łukasz
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	13
Pages of publication	1667 - 1670
a	8.0197 ± 0.0001 Å
b	9.6836 ± 0.0001 Å
c	10.155 ± 0.0002 Å
α	63.873 ± 0.002°
β	83.678 ± 0.001°
γ	84.07 ± 0.001°
Cell volume	702.42 ± 0.02 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
262489 (current)	2021-03-05	cif/ Updating files of 7127795, 7127796 Original log message: Adding full bibliography for 7127795--7127796.cif.	7127796.cif
260895	2021-01-11	cif/ Adding structures of 7127795, 7127796 via cif-deposit CGI script.	7127796.cif