Crystallography Open Database

Information card for entry 1553233

Preview

Coordinates	1553233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Br N O3 S
Calculated formula	C13 H14 Br N O3 S
SMILES	Br[C@@H]1[C@@H](OC2=NS(=O)(=O)c3c2cccc3)CCCC1.Br[C@H]1[C@H](OC2=NS(=O)(=O)c3c2cccc3)CCCC1
Title of publication	Visible-light promoted intermolecular halofunctionalization of alkenes with N-halogen saccharins
Authors of publication	Song, Lu; Luo, Sanzhong; Cheng, Jin-Pei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	4
Pages of publication	447
a	20.218 ± 0.004 Å
b	9.2121 ± 0.0019 Å
c	15.306 ± 0.003 Å
α	90°
β	95.315 ± 0.004°
γ	90°
Cell volume	2838.5 ± 1 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0444
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
233727 (current)	2019-11-23	cif/ Adding structures of 1553233, 1553234, 1553235, 1553236, 1553237 via cif-deposit CGI script.	1553233.cif