Crystallography Open Database

Information card for entry 1503086

Preview

Coordinates	1503086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H49 Ni O P
Calculated formula	C44 H49 Ni O P
SMILES	[Ni]123([P](C4CCCC4)(C4CCCC4)C4CCCC4)O[C]1(=[CH]2C(C(=C3c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Nickel-catalyzed [2 + 2 + 2] cycloaddition of two enones and an alkyne.
Authors of publication	Ogoshi, Sensuke; Nishimura, Akira; Ohashi, Masato
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3450 - 3452
a	12.8408 ± 0.0005 Å
b	15.1873 ± 0.0006 Å
c	18.453 ± 0.0009 Å
α	90°
β	97.9023 ± 0.0015°
γ	90°
Cell volume	3564.5 ± 0.3 Å³
Cell temperature	123.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503086.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503086.cif
37001	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503086, 1503087, 1503088 via cif-deposit CGI script.	1503086.cif