Crystallography Open Database

Information card for entry 1557735

Preview

Coordinates	1557735.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-Phenyl-2-phenylthio-2-(tetrahydropyran-2-ylthio)ethanol
Formula	C19 H22 O2 S2
Calculated formula	C19 O2 S2
SMILES	S([C@@H](S[C@H]1OCCCC1)[C@@H](O)c1ccccc1)c1ccccc1
Title of publication	Synthesis and Crystal Structure of Intramolecularly Hydrogen-Bonded 1-Phenyl-2-phenylthio-2-(tetrahydropyran-2-ylthio)ethanol
Authors of publication	Kansikas, Jarno; Sipila, Kaija; Hase, Tapio
Journal of publication	Acta Chemica Scandinavica
Year of publication	1996
Journal volume	50
Pages of publication	1147 - 1152
a	5.402 ± 0.003 Å
b	16.807 ± 0.005 Å
c	19.814 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1798.9 ± 1.3 Å³
Ambient diffraction temperature	293 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	0.1199
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.51
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
250126 (current)	2020-04-04	cif/ Adding structures of 1557735 via cif-deposit CGI script.	1557735.cif