Crystallography Open Database

Information card for entry 2102808

Preview

Coordinates	2102808.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione
Formula	C13 H13 N O4
Calculated formula	C13 H13 N O4
SMILES	O=C1OC(C)(C)OC(=O)C1=CNc1ccccc1
Title of publication	<i>Ab initio</i> structure determination of 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory powder data ‒ a combined use of X-ray, molecular and solid-state DFT study
Authors of publication	Ľubomír Smrčok; Vladimír Jorík; Eva Scholtzovaá; Viktor Milata
Journal of publication	Acta Crystallographica Section B
Year of publication	2007
Journal volume	63
Journal issue	3
Pages of publication	477 - 484
a	10.6031 Å
b	11.5968 Å
c	5.5032 Å
α	97.879°
β	103.891°
γ	71.457°
Cell volume	621.434 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Diffraction radiation wavelength	1.78892 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2102808.cif
101890	2014-02-19	cif/2/10/28/ Fixing diacritics in author names.	2102808.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2102808.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2102808.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102808.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2102808.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2102808.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' ) &	2102808.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2102808.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.	2102808.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102808.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2102808.cif