Crystallography Open Database

Information card for entry 7052473

Preview

Coordinates	7052473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H38 N4 O2
Calculated formula	C33 H38 N4 O2
Title of publication	Highly peri-, regio- and diastereoselective 1,3-dipolar cycloaddition of mesitonitrile oxide to 1,7-dimethyl-2,3-dihydro-1H-1,4-diazepines: unexpected one-step formation of a new triheterocyclic framework
Authors of publication	Baouid, Abdesselam; Elhazazi, Saïd; Hasnaoui, Aïssa; Compain, Philippe; Lavergne, Jean-Pierre; Huet, François
Journal of publication	New Journal of Chemistry
Year of publication	2001
Journal volume	25
Journal issue	12
Pages of publication	1479 - 1481
a	22.9235 ± 0.0007 Å
b	9.9309 ± 0.0005 Å
c	12.8363 ± 0.0007 Å
α	90 ± 0.01°
β	101.078 ± 0.003°
γ	90 ± 0.01°
Cell volume	2867.7 ± 0.2 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.575
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7052473.cif
174732	2016-01-22	cif/7/05/ (antanas@kurmis) Updating bibliography for entries 7052473, 7052474, 7052475, 7052476.	7052473.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.	7052473.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 {}'	7052473.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052473.cif
22587	2011-07-05	cif/7/ Fixing incorrect journal year for structures 7052473, 7052491, 7052475, 7052492, 7052476 and 7052493.	7052473.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7052473.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.	7052473.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7052473.cif