Crystallography Open Database

Information card for entry 1506015

Preview

Coordinates	1506015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H46 N6 O4 Zn
Calculated formula	C48.7 H44 N6 O4 Zn
SMILES	[Zn]12([N]3=C(OC[C@@H]3c3ccccc3)C(=C3OC[C@@H](N13)c1ccccc1)C#N)N1C(=C(C3OC[C@H]([N]2=3)c2ccccc2)c2ccc(N(CC)CC)cc2)OC[C@H]1c1ccccc1
Title of publication	Single enantiomer, chiral donor-acceptor metal complexes from bisoxazoline pseudoracemates.
Authors of publication	Atkins, Jeffery M.; Moteki, Shin A.; Dimagno, Stephen G.; Takacs, James M.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	13
Pages of publication	2759 - 2762
a	10.455 ± 0.002 Å
b	17.755 ± 0.004 Å
c	22.107 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4103.7 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	1506015.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506015.cif
47928	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506015 via cif-deposit CGI script.	1506015.cif