Crystallography Open Database

Information card for entry 4022571

Preview

Coordinates	4022571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N4 O7
Calculated formula	C16 H22 N4 O7
SMILES	[NH+]12C[C@H](CC[C@H]1C[C@@H](C2)C)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[NH+]12C[C@@H](CC[C@@H]1C[C@H](C2)C)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Determining the Scope of the Organolanthanide-Catalyzed, Sequential Intramolecular Amination/Cyclization Reaction: Formation of Substituted Quinolizidines, Indolizidines, and Pyrrolizidines
Authors of publication	Gary A. Molander; Shawn K. Pack
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	9214 - 9220
a	8.063 ± 0.002 Å
b	17.637 ± 0.004 Å
c	13.123 ± 0.003 Å
α	90°
β	92.939 ± 0.005°
γ	90°
Cell volume	1863.7 ± 0.7 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1064
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for all reflections	0.2314
Weighted residual factors for significantly intense reflections	0.2155
Goodness-of-fit parameter for all reflections	1.061
Goodness-of-fit parameter for significantly intense reflections	1.141
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178404 (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 4/02/25.	4022571.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4022571.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022571.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022571.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.	4022571.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4022571.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022571.cif