Crystallography Open Database

Information card for entry 4106981

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Structure parameters

Formula	C25 H27 B O3 Si
Calculated formula	C25 H27 B O3 Si
SMILES	[Si@@]12([C@@]([C@@H](CCC2)c2ccccc2)(c2ccccc2C1)B(O)O)c1ccc(OC)cc1.[Si@]12([C@]([C@H](CCC2)c2ccccc2)(c2ccccc2C1)B(O)O)c1ccc(OC)cc1
Title of publication	Palladium-Catalyzed Enantioselective Desymmetrization of Silacyclobutanes: Construction of Silacycles Possessing a Tetraorganosilicon Stereocenter
Authors of publication	Ryo Shintani; Kohei Moriya; Tamio Hayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16440 - 16443
a	8.60096 ± 0.00017 Å
b	9.3243 ± 0.0002 Å
c	14.184 ± 0.0003 Å
α	81.4897 ± 0.0015°
β	72.9482 ± 0.0013°
γ	77.9686 ± 0.0013°
Cell volume	1059.03 ± 0.04 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	0.0656
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106981.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.	4106981.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106981.cif
54511	2012-04-27	cif/ Adding structures of 4106981 via cif-deposit CGI script.	4106981.cif