Crystallography Open Database

Information card for entry 1513137

Preview

Coordinates	1513137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39 N O2 S
Calculated formula	C31 H39 N O2 S
SMILES	S(=O)(=O)(N[C@H]1C(c2ccccc2)(CC[C@H]1C)c1ccccc1)c1ccc(C)cc1.C1CCCCC1.S(=O)(=O)(N[C@@H]1C(c2ccccc2)(CC[C@@H]1C)c1ccccc1)c1ccc(C)cc1.C1CCCCC1
Title of publication	2-Pyridonate Titanium Complexes for Chemoselectivity. Accessing Intramolecular Hydroaminoalkylation over Hydroamination
Authors of publication	Chong, Eugene; Schafer, Laurel L.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	6002
a	10.6913 ± 0.0009 Å
b	11.55 ± 0.001 Å
c	12.416 ± 0.001 Å
α	73.755 ± 0.002°
β	72.091 ± 0.002°
γ	66.422 ± 0.002°
Cell volume	1315.33 ± 0.19 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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 all reflections	0.0425
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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.	1513137.cif
91718	2013-12-13	cif/ Adding structures of 1513135, 1513136, 1513137, 1513138 via cif-deposit CGI script.	1513137.cif