Crystallography Open Database

Information card for entry 1540580

Preview

Coordinates	1540580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 O2
Calculated formula	C34 H30 O2
SMILES	O=C([C@H]1C(=C([C@@H]([C@@H]([C@@H]1C)C(=O)c1ccccc1)C)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Nickel(0)/N-Heterocyclic Carbene-Catalyzed Asymmetric [2 + 2 + 2] Cycloaddition of Two Enones and an Alkyne: Access to Cyclohexenes with Four Contiguous Stereogenic Centers.
Authors of publication	Kumar, Ravindra; Tokura, Hiromu; Nishimura, Akira; Mori, Tadashi; Hoshimoto, Yoichi; Ohashi, Masato; Ogoshi, Sensuke
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6018 - 6021
a	26.2091 ± 0.0005 Å
b	26.2091 ± 0.0005 Å
c	6.7076 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	3990.3 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
173604 (current)	2016-01-06	cif/ Updating files of 1540580 Original log message: Adding full bibliography for 1540580.cif.	1540580.cif
170618	2015-12-01	cif/ Adding structures of 1540580 via cif-deposit CGI script.	1540580.cif