Crystallography Open Database

Information card for entry 1513136

Preview

Coordinates	1513136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O2 S
Calculated formula	C17 H19 N O2 S
SMILES	S(=O)(=O)(N[C@H]1c2c(cccc2)C[C@@H]1C)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1c2c(cccc2)C[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	9.737 ± 0.002 Å
b	23.103 ± 0.006 Å
c	7.481 ± 0.002 Å
α	90°
β	110.674 ± 0.009°
γ	90°
Cell volume	1574.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1513136.cif
91718	2013-12-13	cif/ Adding structures of 1513135, 1513136, 1513137, 1513138 via cif-deposit CGI script.	1513136.cif