Crystallography Open Database

Information card for entry 1517399

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Structure parameters

Formula	C15 H19 N O3 Si
Calculated formula	C15 H19 N O3 Si
SMILES	[Si]1(/C(=C(\c2ccc(cc2)N(=O)=O)C=C)CC(O1)C)(C)C
Title of publication	Ethylene Transposition: Ruthenium Hydride Catalyzed Intramolecular trans-Silylvinylation of Internal Alkynes.
Authors of publication	Liu, Shasha; Zhao, Jinbo; Kaminsky, Lauren; Wilson, Robert J.; Marino, Nadia; Clark, Daniel A.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4456
a	11.6235 ± 0.0004 Å
b	10.0558 ± 0.0003 Å
c	16.1897 ± 0.0006 Å
α	90°
β	127.493 ± 0.002°
γ	90°
Cell volume	1501.41 ± 0.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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 all reflections	0.0395
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	1517399.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.	1517399.cif
123153	2014-09-06	cif/ Updating files of 1517399, 1517400, 1517401 Original log message: Adding full bibliography for 1517399--1517401.cif.	1517399.cif
122177	2014-08-18	cif/ Adding structures of 1517399 via cif-deposit CGI script.	1517399.cif