Crystallography Open Database

Information card for entry 4304863

Preview

Coordinates	4304863.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C19 H18 N2 O
Calculated formula	C19 H18 N2 O
SMILES	Oc1c(c(ccc1)C)c1c(/N=C/c2[nH]ccc2)cccc1C
Title of publication	Synthesis of Amidolanthanides with New Chiral Biaryl-Based NNO Ligands and Their Use as Catalysts for Enantioselective Hydroamination/Cyclization
Authors of publication	Qiuwen Wang; Li Xiang; Haibin Song; Guofu Zi
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	4319 - 4328
a	7.8585 ± 0.0015 Å
b	12.133 ± 0.002 Å
c	16.954 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1616.5 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0507
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4304863.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4304863.cif
179086	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/48.	4304863.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 {}'	4304863.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304863.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304863.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4304863.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304863.cif