Crystallography Open Database

Information card for entry 8100144

Preview

Coordinates	8100144.cif
External links	ChemSpider

Structure parameters

Formula	C23 H15 Cl N2 O3
Calculated formula	C23 H15 Cl N2 O3
SMILES	ClC1=C(Nc2ccc(NC(=O)c3ccccc3)cc2)C(=O)c2c(C1=O)cccc2
Title of publication	Crystal structure of N-[4-(2-chloro-1,4-dioxo-1,4-dihydro-naphthalen- 3-ylamino)-phenyl]-benzamide, C~23~H~15~ClN~2~O~3~
Authors of publication	Rubin-Preminger, J. M.; Win, T.; Granot, Y.; Bittner, S.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	3
Pages of publication	323 - 324
a	12.4174 ± 0.0017 Å
b	4.491 ± 0.0006 Å
c	16.514 ± 0.002 Å
α	90°
β	91.021 ± 0.005°
γ	90°
Cell volume	920.8 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8100144.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8100144.cif
107141	2014-03-18	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100144.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100144.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' ) &	8100144.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.	8100144.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.	8100144.cif
66	2008-01-31	Correcting 10 more CIF files for syntax errors.	8100144.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/'	8100144.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100144.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.	8100144.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)	8100144.cif