Crystallography Open Database

Information card for entry 4027016

Preview

Coordinates	4027016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 S
Calculated formula	C21 H23.3333 S
SMILES	S1[C@H]2Cc3c(C([C@@H]2CC[C@H]1c1ccccc1)(C)C)cccc3.S1[C@@H]2Cc3c(C([C@H]2CC[C@@H]1c1ccccc1)(C)C)cccc3
Title of publication	Diastereoselective Synthesis of Substituted Tetrahydrothiopyrans via (3,5)-Thionium-Ene Cyclization Reaction
Authors of publication	Somasekhar Bondalapati; Paramartha Gogoi; Kiran Indukuri; Anil K. Saikia
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2508 - 2512
a	9.953 ± 0.003 Å
b	22.576 ± 0.005 Å
c	23.586 ± 0.006 Å
α	90°
β	97.836 ± 0.018°
γ	90°
Cell volume	5250 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.137
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.2011
Weighted residual factors for all reflections included in the refinement	0.2468
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027016.cif
93859	2014-01-18	cif/4: Small fixes, mostly wrong Z-values/formulae.	4027016.cif
81084	2013-04-14	cif/ Adding structures of 4027016 via cif-deposit CGI script.	4027016.cif