Crystallography Open Database

Information card for entry 7155648

Preview

Coordinates	7155648.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,6-dibenzyltetrahydro-2H-thiopyran 1,1-dioxide
Formula	C19 H22 O2 S
Calculated formula	C19 H22 O2 S
SMILES	[C@@H]1(CCC[C@H](S1(=O)=O)Cc1ccccc1)Cc1ccccc1
Title of publication	A Greener and Efficient Access to Substituted Four- and Six-membered Sulfur-bearing Heterocycles
Authors of publication	Parisi, Giovanna; Degennaro, Leonardo; Carlucci, Claudia; de Candia, Modesto; Mastrorilli, Pietro; Roller, Alexander; Holzer, Wolfgang; Altomare, Cosimo Damiano; Pace, Vittorio; Luisi, Renzo
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	17.037 ± 0.001 Å
b	10.9283 ± 0.001 Å
c	8.8054 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1639.4 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196787 (current)	2017-05-19	cif/ Adding structures of 7155647, 7155648, 7155649, 7155650 via cif-deposit CGI script.	7155648.cif