Crystallography Open Database

Information card for entry 1511954

1511953 << 1511954 >> 1511955

Preview

Coordinates	1511954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H49 N6 Ta
Calculated formula	C48 H49 N6 Ta
SMILES	[Ta](N1CCc2ccccc12)(N1CCc2ccccc12)(N1CCc2ccccc12)(N1CCc2ccccc12)N1CCc2ccccc12.N1CCc2ccccc12
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	11.918 ± 0.001 Å
b	12.068 ± 0.001 Å
c	15.455 ± 0.001 Å
α	98.412 ± 0.001°
β	108.485 ± 0.002°
γ	108.125 ± 0.001°
Cell volume	1928.2 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0189
Residual factor for significantly intense reflections	0.017
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1511954.cif
85839	2013-05-07	cif/ Adding structures of 1511954 via cif-deposit CGI script.	1511954.cif