Crystallography Open Database

Information card for entry 1503087

Preview

Structure parameters

Formula	C24 H26 O2
Calculated formula	C24 H26 O2
SMILES	O=C([C@H]1[C@@H]([C@@H]([C@@H](C(=C1C)C)C)C(=O)c1ccccc1)C)c1ccccc1.O=C([C@@H]1[C@H]([C@H]([C@H](C(=C1C)C)C)C(=O)c1ccccc1)C)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	10.2808 ± 0.0003 Å
b	15.2707 ± 0.0005 Å
c	12.1045 ± 0.0004 Å
α	90°
β	95.07 ± 0.002°
γ	90°
Cell volume	1892.91 ± 0.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503087.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503087.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503087.cif
37001	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503086, 1503087, 1503088 via cif-deposit CGI script.	1503087.cif