Crystallography Open Database

Information card for entry 4028040

Preview

Coordinates	4028040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Br N O3 S
Calculated formula	C14 H18 Br N O3 S
SMILES	Br[C@@]12[C@@H](CCCC1)N(OC2)S(=O)(=O)c1ccc(cc1)C.Br[C@]12[C@H](CCCC1)N(OC2)S(=O)(=O)c1ccc(cc1)C
Title of publication	Diastereoselective Bromocyclization of O-Allyl-N-tosyl-hydroxylamines
Authors of publication	Boris Egart; Dieter Lentz; Constantin Czekelius
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2490 - 2499
a	7.5229 ± 0.0011 Å
b	9.9379 ± 0.0015 Å
c	10.546 ± 0.0015 Å
α	78.088 ± 0.003°
β	88.577 ± 0.003°
γ	74.232 ± 0.003°
Cell volume	742.02 ± 0.19 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0633
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
178459 (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 4/02/80.	4028040.cif
94091	2014-01-21	cif/ Adding structures of 4028040 via cif-deposit CGI script.	4028040.cif