Crystallography Open Database

Information card for entry 1507752

Preview

Coordinates	1507752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 O4 P2 Pd
Calculated formula	C42 H36 O4 P2 Pd
SMILES	[Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)C(=C1C(=O)OC)C(=O)OC
Title of publication	Palladium-Catalyzed Desymmetrization of Silacyclobutanes with Alkynes: Enantioselective Synthesis of Silicon-Stereogenic 1-Sila-2-cyclohexenes and Mechanistic Considerations.
Authors of publication	Shintani, Ryo; Moriya, Kohei; Hayashi, Tamio
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2902 - 2905
a	10.26586 ± 0.00019 Å
b	10.791 ± 0.0002 Å
c	18.0287 ± 0.0003 Å
α	77.9626 ± 0.001°
β	72.5847 ± 0.0009°
γ	71.159 ± 0.001°
Cell volume	1789.64 ± 0.06 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507752.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507752.cif
59841	2012-06-14	cif/ Adding structures of 1507752 via cif-deposit CGI script.	1507752.cif