Crystallography Open Database

Information card for entry 1516972

Preview

Coordinates	1516972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Br N O2 S
Calculated formula	C17 H18 Br N O2 S
SMILES	Br[C@H]1[C@H](NS(=O)(=O)c2ccc(cc2)C)c2c(CC1)cccc2.Br[C@@H]1[C@@H](NS(=O)(=O)c2ccc(cc2)C)c2c(CC1)cccc2
Title of publication	Catalytic Asymmetric Intermolecular Bromoesterification of Unfunctionalized Olefins.
Authors of publication	Li, Lijun; Su, Cunxiang; Liu, Xiaoqin; Tian, Hua; Shi, Yian
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3728
a	10.027 ± 0.003 Å
b	10.035 ± 0.003 Å
c	10.325 ± 0.004 Å
α	113.27 ± 0.002°
β	114.37 ± 0.002°
γ	96.32 ± 0.002°
Cell volume	821.8 ± 0.5 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0414
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	1516972.cif
121372	2014-08-05	cif/ Updating files of 1516968, 1516969, 1516970, 1516971, 1516972 Original log message: Adding full bibliography for 1516968--1516972.cif.	1516972.cif
119801	2014-07-09	cif/ Adding structures of 1516972 via cif-deposit CGI script.	1516972.cif