Crystallography Open Database

Information card for entry 1515758

Preview

Coordinates	1515758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl F O2
Calculated formula	C18 H16 Cl F O2
SMILES	Clc1cc([C@]2(O)C(=C(c3ccc(F)cc3)\C)\COC2)ccc1
Title of publication	Rhodium-catalyzed asymmetric tandem cyclization for efficient and rapid access to underexplored heterocyclic tertiary allylic alcohols containing a tetrasubstituted olefin.
Authors of publication	Li, Yi; Xu, Ming-Hua
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	2712 - 2715
a	9.877 ± 0.0011 Å
b	12.0636 ± 0.0014 Å
c	27.244 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3246.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.27
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.	1515758.cif
115910	2014-06-05	cif/ Updating files of 1515757, 1515758 Original log message: Adding full bibliography for 1515757--1515758.cif.	1515758.cif
112048	2014-04-29	cif/ Adding structures of 1515758 via cif-deposit CGI script.	1515758.cif