Crystallography Open Database

Information card for entry 8101246

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Coordinates	8101246.cif
External links	ChemSpider; PubChem

Structure parameters

Formula	C15 H10 O4
Calculated formula	C15 H10 O4
SMILES	c1(c2oc3c(c(=O)c2)c(O)ccc3)c(cccc1)O
Title of publication	Crystal structure of 5,2'-dihydroxyflavone, C~15~H~10~O~4~
Authors of publication	Shoja, M.; Kirkava, A.; Kabbani, R.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2000
Journal volume	215
Journal issue	2
Pages of publication	269 - 270
a	5.331 ± 0.004 Å
b	9.179 ± 0.002 Å
c	23.057 ± 0.004 Å
α	90°
β	95.62 ± 0.03°
γ	90°
Cell volume	1122.8 ± 0.9 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
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	0.044
Weighted residual factors for significantly intense reflections	0.045
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8101246.cif
202018	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.	8101246.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8101246.cif
102816	2014-02-23	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101246.cif
100676	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding volume number.	8101246.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101246.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' ) &	8101246.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.	8101246.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.	8101246.cif
800	2009-08-07	Corrected the last files with wrong symmetry lines. There are still problems with file 8100668.cif, with an unrecognised _refine_ls_r_factor_i tag	8101246.cif
48	2008-01-29	Fixing syntax errors in 38 more files. There might be a miscrepancy introduced into cifs-with-errors.lst.	8101246.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/'	8101246.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101246.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.	8101246.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)	8101246.cif