Crystallography Open Database

Information card for entry 4028039

Preview

Coordinates	4028039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Br N O3 S
Calculated formula	C16 H16 Br N O3 S
SMILES	Br[C@@H]1CON([C@H]1c1ccccc1)S(=O)(=O)c1ccc(cc1)C.Br[C@H]1CON([C@@H]1c1ccccc1)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	7.412 ± 0.005 Å
b	11.143 ± 0.008 Å
c	18.737 ± 0.012 Å
α	90°
β	94.162 ± 0.015°
γ	90°
Cell volume	1543.4 ± 1.8 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
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	0.0504
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1115
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.	4028039.cif
94090	2014-01-21	cif/ Adding structures of 4028039 via cif-deposit CGI script.	4028039.cif