Crystallography Open Database

Information card for entry 1507698

Preview

Coordinates	1507698.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CE-OHPHENYLIMINE
Formula	C30 H32 N2 O6
Calculated formula	C30 H32 N2 O6
SMILES	O1c2c3C(O)c4c(OCCOCCOCCOCC1)cccc4C(=Nc1ccccc1)c3ccc2.CC#N
Title of publication	Zinc(II) Mediated Imine-Enamine Tautomerization.
Authors of publication	Basa, Prem N.; Bhowmick, Arundhati; Horn, Lashawn Medicine; Sykes, Andrew G.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2698 - 2701
a	11.4323 ± 0.0006 Å
b	14.1887 ± 0.0008 Å
c	16.0973 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2611.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0527
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1507698.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507698.cif
59795	2012-06-13	cif/ Adding structures of 1507698 via cif-deposit CGI script.	1507698.cif