Crystallography Open Database

Information card for entry 1506016

Preview

Coordinates	1506016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H42 N4 O4 Zn
Calculated formula	C50 H42 N4 O4 Zn
SMILES	[Zn]12([N]3=C(C(=C4OC[C@@H](N14)c1ccccc1)c1ccccc1)OC[C@@H]3c1ccccc1)N1[C@@H](COC1=C(C1=[N]2[C@H](c2ccccc2)CO1)c1ccccc1)c1ccccc1.[Zn]12([N]3=C(C(=C4OC[C@H](N14)c1ccccc1)c1ccccc1)OC[C@H]3c1ccccc1)N1[C@H](COC1=C(C1=[N]2[C@@H](c2ccccc2)CO1)c1ccccc1)c1ccccc1
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	10.9538 ± 0.0011 Å
b	13.767 ± 0.0013 Å
c	14.2985 ± 0.0014 Å
α	85.063 ± 0.002°
β	69.181 ± 0.001°
γ	79.617 ± 0.001°
Cell volume	1981.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1506016.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506016.cif
47929	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506016 via cif-deposit CGI script.	1506016.cif