Crystallography Open Database

Information card for entry 1558044

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Coordinates	1558044.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-Phenyl-1-phenylthio-1-(2-tetrahydropyranylthio)propan-2-ol Diastereomer
Formula	C20 H24 O2 S2
Calculated formula	C20 O2 S2
SMILES	S([C@@H](S[C@H]1OCCCC1)[C@](O)(C)c1ccccc1)c1ccccc1.S([C@H](S[C@@H]1OCCCC1)[C@@](O)(C)c1ccccc1)c1ccccc1
Title of publication	Synthesis and Structure of an Intramolecularly Hydrogen-Bonded 2-Phenyl-1-phenylthio-1-(2-tetrahydropyranylthio)propan-2-ol Diastereomer
Authors of publication	Kansikas, Jarno; Leskela, Markku; Sipila, Kaija; Hase, Tapio
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	809 - 812
a	5.724 ± 0.003 Å
b	19.756 ± 0.007 Å
c	16.587 ± 0.006 Å
α	90°
β	96.31 ± 0.03°
γ	90°
Cell volume	1864.3 ± 1.4 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	4
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	0.0803
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0409
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.2
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251944 (current)	2020-05-11	cif/ Adding structures of 1558044 via cif-deposit CGI script.	1558044.cif