Crystallography Open Database

Information card for entry 4030784

Preview

Coordinates	4030784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Br O3 S
Calculated formula	C20 H21 Br O3 S
SMILES	Br[C@H]1[C@H](C[C@@H](c2ccccc2)O[C@]1(C(=O)SC)OC)c1ccccc1.Br[C@@H]1[C@@H](C[C@H](c2ccccc2)O[C@@]1(C(=O)SC)OC)c1ccccc1
Title of publication	ZnI2-Catalyzed Diastereoselective [4 + 2] Cycloadditions of β,γ-Unsaturated α-Ketothioesters with Olefins.
Authors of publication	Mal, Kanchan; Das, Supriya; Maiti, Nakul C.; Natarajan, Ramalingam; Das, Indrajit
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	6
Pages of publication	2972 - 2988
a	7.9027 ± 0.0006 Å
b	8.5524 ± 0.0007 Å
c	28.369 ± 0.002 Å
α	90°
β	96.068 ± 0.005°
γ	90°
Cell volume	1906.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0899
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030784.cif
134832	2015-04-04	cif/ Updating files of 4030777, 4030778, 4030779, 4030780, 4030781, 4030782, 4030783, 4030784 Original log message: Adding full bibliography for 4030777--4030784.cif.	4030784.cif
133734	2015-03-10	cif/ Adding structures of 4030784 via cif-deposit CGI script.	4030784.cif