Crystallography Open Database

Information card for entry 4030877

Preview

Coordinates	4030877.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br O3
Calculated formula	C18 H15 Br O3
SMILES	c1(ccc(cc1)/C=C/[C@]1(C[C@@H](c2ccccc2)OC1=O)O)Br
Title of publication	Ni-Catalyzed Highly Chemo-, Regio-, and Enantioselective Decarboxylative Aldol Reaction of β,γ-Unsaturated α-Ketoesters with β-Ketoacids.
Authors of publication	Wei, Ai-Jia; Nie, Jing; Zheng, Yan; Ma, Jun-An
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	8
Pages of publication	3766 - 3776
a	5.83 ± 0.005 Å
b	8.288 ± 0.008 Å
c	16.725 ± 0.016 Å
α	90°
β	92.845 ± 0.009°
γ	90°
Cell volume	807.1 ± 1.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	0.846
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
178487 (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 4/03/08.	4030877.cif
138278	2015-06-05	cif/ Updating files of 4030877 Original log message: Adding full bibliography for 4030877.cif.	4030877.cif
134434	2015-03-27	cif/ Adding structures of 4030877 via cif-deposit CGI script.	4030877.cif