Crystallography Open Database

Information card for entry 4116134

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Structure parameters

Formula	C21 H24 O2
Calculated formula	C21 H24 O2
SMILES	O([C@@H]([C@](CC(=O)c1ccccc1)(C(=C)C)C)c1ccccc1)C.O([C@H]([C@@](CC(=O)c1ccccc1)(C(=C)C)C)c1ccccc1)C
Title of publication	Nickel-Catalyzed Acylstannylation of 1,3-Dienes: Synthesis and Reaction of ε-Oxoallylstannanes
Authors of publication	Eiji Shirakawa; Yoshiaki Nakao; Hiroto Yoshida; Tamejiro Hiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9030 - 9031
a	23.807 ± 0.005 Å
b	13.334 ± 0.004 Å
c	11.354 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3604 ± 2 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.026
Goodness-of-fit parameter for all reflections included in the refinement	1.78
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116134.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116134.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116134.cif
70713	2013-01-04	cif/ Adding structures of 4116134 via cif-deposit CGI script.	4116134.cif