Crystallography Open Database

Information card for entry 1514453

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Structure parameters

Formula	C29 H30 O3 Si
Calculated formula	C29 H30 O3 Si
SMILES	[Si]1(OC(CC\1=C(\c1ccccc1)/C=C/C(=O)OCc1ccc(cc1)c1ccccc1)C)(C)C
Title of publication	Regio- and stereoselective trans-silylvinylation of internal alkynes catalyzed by RuHCl(CO)(PCy3)2
Authors of publication	Zhao, Jinbo; Liu, Shasha; Marino, Nadia; Clark, Daniel A.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	4
Pages of publication	1547
a	25.2196 ± 0.0007 Å
b	11.8584 ± 0.0004 Å
c	8.5478 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2556.34 ± 0.14 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514453.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514453.cif
110143	2014-04-18	cif/ Adding structures of 1514453 via cif-deposit CGI script.	1514453.cif