Crystallography Open Database

Information card for entry 4026597

Preview

Coordinates	4026597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N4 O5
Calculated formula	C23 H26 N4 O5
SMILES	O=N(=O)c1c(N/N=C/2CC[C@@H](OCc3ccccc3)[C@@H]3[C@@H]2CCCC3)ccc(N(=O)=O)c1.O=N(=O)c1c(N/N=C/2CC[C@H](OCc3ccccc3)[C@H]3[C@H]2CCCC3)ccc(N(=O)=O)c1
Title of publication	Spectroscopic and X-ray Crystallographic Evidence for Electrostatic Effects in 4-Substituted Cyclohexanone-Derived Hydrazones, Imines, and Corresponding Salts
Authors of publication	David J. Dibble; Joseph W. Ziller; K. A. Woerpel
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7706 - 7719
a	16.0264 ± 0.0007 Å
b	5.8 ± 0.0003 Å
c	22.8485 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2123.84 ± 0.18 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026597.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4026597.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026597.cif
39712	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026597 via cif-deposit CGI script.	4026597.cif