Crystallography Open Database

Information card for entry 4027568

Preview

Coordinates	4027568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 F O
Calculated formula	C19 H21 F O
SMILES	F/C(=C\C)[C@H]([C@@H](O)c1ccccc1)CCc1ccccc1.F/C(=C\C)[C@@H]([C@H](O)c1ccccc1)CCc1ccccc1
Title of publication	Regio- and Diastereoselective Nickel-Catalyzed Allylation of Aromatic Aldehydes with α-Halo-β,β-difluoropropene Derivatives
Authors of publication	Xiaowei Lin; Feng Zheng; Feng-Ling Qing
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8696 - 8704
a	28.679 ± 0.002 Å
b	5.3909 ± 0.0004 Å
c	21.5262 ± 0.0016 Å
α	90°
β	106.523 ± 0.002°
γ	90°
Cell volume	3190.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178454 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027568.cif
81652	2013-04-15	cif/ Adding structures of 4027568 via cif-deposit CGI script.	4027568.cif