Crystallography Open Database

Information card for entry 1503151

Preview

Coordinates	1503151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br O2
Calculated formula	C18 H15 Br O2
SMILES	Brc1ccc(CC(=C=CCc2ccccc2)C(=O)O)cc1
Title of publication	Kinetic resolution of racemic 2,3-allenoates by organocatalytic asymmetric 1,3-dipolar cycloaddition.
Authors of publication	Yu, Jie; Chen, Wei-Jie; Gong, Liu-Zhu
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	18
Pages of publication	4050 - 4053
a	13.5681 ± 0.0003 Å
b	8.1292 ± 0.0001 Å
c	15.1521 ± 0.0003 Å
α	90°
β	107.156 ± 0.002°
γ	90°
Cell volume	1596.88 ± 0.05 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0699
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1503151.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503151.cif
37043	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503151 via cif-deposit CGI script.	1503151.cif