Crystallography Open Database

Information card for entry 1511953

1511952 << 1511953 >> 1511954

Preview

Coordinates	1511953.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(5-(benzhydryloxy)pentan-2-yl)-1-tosylpiperidine
Formula	C30 H37 N O3 S
Calculated formula	C30 H37 N O3 S
SMILES	S(=O)(=O)(N1[C@H]([C@H](CCCOC(c2ccccc2)c2ccccc2)C)CCCC1)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H]([C@@H](CCCOC(c2ccccc2)c2ccccc2)C)CCCC1)c1ccc(C)cc1
Title of publication	Tantalum Catalyzed Hydroaminoalkylation for the Synthesis of α- and β-SubstitutedN-Heterocycles
Authors of publication	Payne, Philippa R.; Garcia, Pierre; Eisenberger, Patrick; Yim, Jacky C.-H.; Schafer, Laurel L.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2182
a	6.364 ± 0.0002 Å
b	37.836 ± 0.001 Å
c	11.2212 ± 0.0005 Å
α	90°
β	102.122 ± 0.002°
γ	90°
Cell volume	2641.69 ± 0.16 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1511953.cif
85838	2013-05-07	cif/ Adding structures of 1511953 via cif-deposit CGI script.	1511953.cif