Crystallography Open Database

Information card for entry 4030388

Preview

Coordinates	4030388.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl(<i>R</i>,<i>E</i>)-4-(4-bromophenyl)-2-hydroxy-2-(2-oxo-2-phenyethyl) but-3-enoate
Formula	C19 H17 Br O4
Calculated formula	C19 H17 Br O4
SMILES	Brc1ccc(/C=C/[C@@](O)(C(=O)OC)CC(=O)c2ccccc2)cc1
Title of publication	Organocatalyzed Asymmetric Aldol Reactions of Ketones and β,γ-Unsaturated α-Ketoesters and Phenylglyoxal Hydrates.
Authors of publication	Konda, Swapna; Guo, Qun-Sheng; Abe, Manabu; Huang, Huicai; Arman, Hadi; Zhao, John C.-G.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	2
Pages of publication	806 - 815
a	5.7652 ± 0.0015 Å
b	14.062 ± 0.004 Å
c	20.949 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1698.3 ± 0.8 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 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	0.0627
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030388.cif
130693	2015-02-04	cif/ Updating files of 4030388, 4030389 Original log message: Adding full bibliography for 4030388--4030389.cif.	4030388.cif
129216	2014-12-30	cif/ Adding structures of 4030388 via cif-deposit CGI script.	4030388.cif