Crystallography Open Database

Information card for entry 4026601

Preview

Coordinates	4026601.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4S,4aS,10bR)-4-(2-fluorophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo [f]isothiochromene
Formula	C19 H19 F S
Calculated formula	C19 H19 F S
SMILES	c12ccccc1[C@@H]1[C@@H](CC2)[C@H](c2ccccc2F)SCC1.c12ccccc1[C@H]1[C@H](CC2)[C@@H](c2ccccc2F)SCC1
Title of publication	Tandem Prins/Friedel-Crafts Cyclization for Stereoselective Synthesis of Heterotricyclic Systems
Authors of publication	B. V. Subba Reddy; Prashant Borkar; J. S. Yadav; B. Sridhar; René Grée
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7677 - 7690
a	12.988 ± 0.002 Å
b	9.8609 ± 0.0015 Å
c	13.352 ± 0.002 Å
α	90°
β	116.27 ± 0.002°
γ	90°
Cell volume	1533.4 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
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	0.0471
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178445 (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 4/02/66.	4026601.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026601.cif
39717	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026601 via cif-deposit CGI script.	4026601.cif