Crystallography Open Database

Information card for entry 4132324

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Structure parameters

Formula	C23 H40 O3 Si
Calculated formula	C23 H40 O3 Si
SMILES	C#C[C@@H]1CC[C@]2(CCC[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC
Title of publication	Re(I)-Catalyzed Hydropropargylation of Silyl Enol Ethers Utilizing Dynamic Interconversion of Vinylidene-Alkenylmetal Intermediates via 1,5-Hydride Transfer.
Authors of publication	Iwasawa, Nobuharu; Watanabe, Shoya; Ario, Akane; Sogo, Hideyuki
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	25
Pages of publication	7769 - 7772
a	9.1557 ± 0.0014 Å
b	11.8598 ± 0.0019 Å
c	21.294 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2312.2 ± 0.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132324.cif
242310	2019-11-26	cif/ Adding structures of 4132324 via cif-deposit CGI script.	4132324.cif