Crystallography Open Database

Information card for entry 1520662

1520661 << 1520662 >> 1520663

Preview

Coordinates	1520662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 O
Calculated formula	C25 H36 O
SMILES	O1C2(C(=C(c3cc(cc(c13)C(C)(C)C)C(C)(C)C)C)CC=C(C)C)CC2
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	14.4666 ± 0.0005 Å
b	10.0707 ± 0.0003 Å
c	16.4037 ± 0.0006 Å
α	90°
β	109.508 ± 0.001°
γ	90°
Cell volume	2252.65 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1683
Weighted residual factors for all reflections included in the refinement	0.1702
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1520662.cif
170925	2015-12-09	cif/ Updating files of 1520661, 1520662, 1520663, 1520664 Original log message: Adding full bibliography for 1520661--1520664.cif.	1520662.cif
139614	2015-06-25	cif/ Adding structures of 1520661, 1520662, 1520663, 1520664 via cif-deposit CGI script.	1520662.cif