Crystallography Open Database

Information card for entry 1517285

Preview

Coordinates	1517285.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-methoxy-2-(1-(naphthalen-2-ylsulfonyl)ethyl)phenol
Formula	C19 H18 O4 S
Calculated formula	C19 H18 O4 S
SMILES	c1(ccc(c(c1)[C@H](C)S(=O)(=O)c1ccc2c(c1)cccc2)O)OC
Title of publication	Formal asymmetric hydrobromination of styrenes via copper-catalyzed 1,3-halogen migration
Authors of publication	Van Hoveln, R. J.; Schmid, S. C.; Tretbar, M.; Buttke, C. T.; Schomaker, J. M.
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	12
Pages of publication	4763
a	5.5066 ± 0.0001 Å
b	14.1867 ± 0.0002 Å
c	20.951 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1636.7 ± 0.05 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.0282
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
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.	1517285.cif
126325	2014-11-06	cif/ Updating files of 1517285 Original log message: Adding full bibliography for 1517285.cif.	1517285.cif
121111	2014-08-05	cif/ Adding structures of 1517285 via cif-deposit CGI script.	1517285.cif