Crystallography Open Database

Information card for entry 1513399

Preview

Coordinates	1513399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br O2
Calculated formula	C16 H15 Br O2
SMILES	Brc1ccc([C@@H](C2(C(=O)CCCC2=O)C)C#C)cc1
Title of publication	Highly enantioselective copper-catalyzed propargylic substitution of propargylic acetates with 1,3-dicarbonyl compounds.
Authors of publication	Han, Fu-Zhong; Zhu, Fu-Lin; Wang, Ya-Hui; Zou, Yuan; Hu, Xin-Hu; Chen, Song; Hu, Xiang-Ping
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	588 - 591
a	7.3072 ± 0.001 Å
b	7.3072 ± 0.001 Å
c	25.958 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1386 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
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.	1513399.cif
104492	2014-03-11	cif/ Adding structures of 1513399 via cif-deposit CGI script.	1513399.cif