Crystallography Open Database

Information card for entry 1520661

1520660 << 1520661 >> 1520662

Preview

Coordinates	1520661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br2 O
Calculated formula	C20 H16 Br2 O
SMILES	Brc1ccc(OCC=C)c(c1)C(=C=C1CC1)c1ccc(Br)cc1
Title of publication	Gold(i)-catalyzed cycloisomerization of vinylidenecyclopropane-enes via carbene or non-carbene processes
Authors of publication	Li, De-Yao; Wei, Yin; Marek, Ilan; Tang, Xiang-Ying; Shi, Min
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5519
a	7.1574 ± 0.0015 Å
b	11.25 ± 0.002 Å
c	22.434 ± 0.005 Å
α	84.231 ± 0.005°
β	84.177 ± 0.005°
γ	89.834 ± 0.005°
Cell volume	1787.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1242
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2136
Weighted residual factors for all reflections included in the refinement	0.2416
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520661.cif
170925	2015-12-09	cif/ Updating files of 1520661, 1520662, 1520663, 1520664 Original log message: Adding full bibliography for 1520661--1520664.cif.	1520661.cif
139614	2015-06-25	cif/ Adding structures of 1520661, 1520662, 1520663, 1520664 via cif-deposit CGI script.	1520661.cif