Crystallography Open Database

Information card for entry 4107620

Preview

Coordinates	4107620.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TF09-126
Chemical name	(R)-ethyl 1-[1-(4-bromophenyl)vinyl]-2-oxocyclopentanecarboxylate
Formula	C16 H17 Br O3
Calculated formula	C16 H17 Br O3
SMILES	[C@@]1(C(=O)CCC1)(C(=O)OCC)C(=C)c1ccc(cc1)Br
Title of publication	Construction of a Chiral Quaternary Carbon Center by Indium-Catalyzed Asymmetric α-Alkenylation of β-Ketoesters
Authors of publication	Taisuke Fujimoto; Kohei Endo; Hayato Tsuji; Masaharu Nakamura; Eiichi Nakamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4492 - 4496
a	7.249 ± 0.003 Å
b	8.065 ± 0.003 Å
c	25.055 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1464.8 ± 1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0233
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.0472
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178822 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/76.	4107620.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107620.cif
55322	2012-05-04	cif/ Adding structures of 4107620 via cif-deposit CGI script.	4107620.cif