Crystallography Open Database

Information card for entry 1503339

Preview

Coordinates	1503339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H48 O8 Ti2
Calculated formula	C26 H48 O8 Ti2
SMILES	[Ti]1(OC(C)C)(OC(C)C)([O]([Ti](OC(C)C)(OC(C)C)([O]1C(C)C)c1ccoc1)C(C)C)c1ccoc1
Title of publication	Highly enantioselective 3-furylation of ketones using (3-furyl)titanium nucleophile.
Authors of publication	Zhou, Shuangliu; Chen, Chi-Ren; Gau, Han-Mou
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	1
Pages of publication	48 - 51
a	9.5335 ± 0.0006 Å
b	9.5629 ± 0.0005 Å
c	9.9966 ± 0.0005 Å
α	113.758 ± 0.005°
β	101.296 ± 0.005°
γ	94.518 ± 0.005°
Cell volume	805.25 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1503339.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503339.cif
37214	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503339 via cif-deposit CGI script.	1503339.cif