Crystallography Open Database

Information card for entry 7150440

Preview

Coordinates	7150440.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	9-methoxy-2-methyl-1-azaxanthone
Chemical name	9-methoxy-2-methyl-1-azaxanthone
Formula	C14 H11 N O3
Calculated formula	C14 H11 N O3
SMILES	n1c(C)ccc2c1oc1c(c2=O)cccc1OC
Title of publication	Azaxanthones and azathioxanthones are effective sensitisers for europium and terbium luminescence.
Authors of publication	Atkinson, Paul; Findlay, Karen S.; Kielar, Filip; Pal, Robert; Parker, David; Poole, Robert A.; Puschmann, Horst; Richardson, Siobhan L.; Stenson, Philip A.; Thompson, Amber L.; Yu, Junhau
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	9
Pages of publication	1707 - 1722
a	3.82 ± 0.0006 Å
b	9.5681 ± 0.0016 Å
c	14.756 ± 0.002 Å
α	90°
β	93.579 ± 0.004°
γ	90°
Cell volume	538.28 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for all reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0297
Weighted residual factors for all reflections included in the refinement	0.0297
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7150440.cif
180290	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/04.	7150440.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7150440.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150440.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150440.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7150440.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.	7150440.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7150440.cif
1649	2010-10-21	cif/7/ Redepositing the RSC-2006 data: ( set -x; pwd; \ for i in */outputs/numbers.lst; \ do ( \ cd $(dirname $(dirname $i)); \ awk '{if($3==1)print $NF,$2}' outputs/numbers.lst \ \| while read -a line; \ do \ N=${line[1]}; \ NEW=${line[0]}; \ D=$(echo $N \| awk '{print substr($0,0,1)}'); \ OLD=~/struct/cod/cif/$D/$N.cif; \ cif_filter $NEW \ --renumber \ --start-data $N \ --add-cif-header $OLD \ > $OLD; \ done ) \ done ) 2>&1 \ \| tee ~/struct/cod/cif/redeposit-2006-RSC.log	7150440.cif
1133	2010-04-30	cif/ Merging back changes between revision 1110 and 1109, essentially restoring the _refine_ls_R_factor_ref tag. The reason was double: on one hand, in one entry (4022027.cif) received duplicate tag _refine_ls_R_factor_ref; on the other hand, the _refine_ls_R_factor_ref tag is present in many new entries, there is a similar wR tag, and in the 4022027.cif case the value was NOT the same as in the _refine_ls_R_factor_all tag, indicating that _refine_ls_R_factor_ref might have special semantics.	7150440.cif
1110	2010-04-19	Fixed 'refine_ls_R_factor_ref' to 'refine_ls_R_factor_all' from unrecognised-tag.lst	7150440.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.	7150440.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7150440.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7150440.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150440.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7150440.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7150440.cif