Crystallography Open Database

Information card for entry 1513138

Preview

Coordinates	1513138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H25 N O2 S
Calculated formula	C17 H25 N O2 S
SMILES	S(=O)(=O)(N[C@H]1C2(CCCC2)CC[C@H]1C)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1C2(CCCC2)CC[C@@H]1C)c1ccc(cc1)C
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	10.852 ± 0.002 Å
b	11.501 ± 0.002 Å
c	12.86 ± 0.002 Å
α	90°
β	94.93 ± 0.004°
γ	90°
Cell volume	1599.1 ± 0.5 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1513138.cif
91718	2013-12-13	cif/ Adding structures of 1513135, 1513136, 1513137, 1513138 via cif-deposit CGI script.	1513138.cif