Crystallography Open Database

Information card for entry 4026599

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Coordinates	4026599.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4S,4aS,10bR)-4-(4-bromophenyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
Formula	C19 H19 Br O
Calculated formula	C19 H19 Br O
SMILES	Brc1ccc([C@@H]2[C@H]3CCc4c(cccc4)[C@@H]3CCO2)cc1.Brc1ccc([C@H]2[C@@H]3CCc4c(cccc4)[C@H]3CCO2)cc1
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	8.5484 ± 0.0007 Å
b	11.9015 ± 0.001 Å
c	17.2138 ± 0.0014 Å
α	98.08 ± 0.001°
β	103.382 ± 0.001°
γ	106.809 ± 0.001°
Cell volume	1590 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178444 (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 4/02/65.	4026599.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026599.cif
39714	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026599 via cif-deposit CGI script.	4026599.cif