Crystallography Open Database

Information card for entry 1516607

Preview

Coordinates	1516607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 Br N O4 S
Calculated formula	C11 H14 Br N O4 S
SMILES	BrCCOc1ccc([C@]2(NS(=O)(=O)OC2)C)cc1
Title of publication	Enantioselective Rhodium-Catalyzed Arylation of Cyclic N-Sulfamidate Alkylketimines: A New Access to Chiral β-Alkyl-β-aryl Amino Alcohols.
Authors of publication	Chen, Ya-Jing; Chen, Ya-Heng; Feng, Chen-Guo; Lin, Guo-Qiang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3400 - 3403
a	6.8751 ± 0.0008 Å
b	8.4919 ± 0.001 Å
c	22.997 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1342.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516607.cif
119292	2014-07-05	cif/ Updating files of 1516607 Original log message: Adding full bibliography for 1516607.cif.	1516607.cif
116483	2014-06-13	cif/ Adding structures of 1516607 via cif-deposit CGI script.	1516607.cif