Crystallography Open Database

Information card for entry 2014360

2014359 << 2014360 >> 2014361

Preview

Coordinates	2014360.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1',5'-dimethylspiro[10,11-dihydro-5H-dibenzo[a,d]cycloheptene-5,8'- 4'-oxatricyclo[5.1.0.0^3,5^]octane]-2',6'-dione
Formula	C23 H20 O3
Calculated formula	C23 H20 O3
SMILES	O=C1[C@@]2(O[C@@H]2C(=O)[C@@]2([C@H]1C12c2ccccc2CCc2ccccc12)C)C.O=C1[C@]2(O[C@H]2C(=O)[C@]2([C@@H]1C12c2ccccc2CCc2ccccc12)C)C
Title of publication	Two conformers of 10,11-dihydro-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cycloheptene spiro-linked with homobenzoquinone epoxide
Authors of publication	Asahara, Haruyasu; Koizumi, Takuya; Mochizuki, Eiko; Oshima, Takumi
Journal of publication	Acta Crystallographica Section C
Year of publication	2006
Journal volume	62
Journal issue	3
Pages of publication	o136 - o138
a	12.517 ± 0.001 Å
b	10.206 ± 0.001 Å
c	14.704 ± 0.002 Å
α	90°
β	111.747 ± 0.007°
γ	90°
Cell volume	1744.7 ± 0.3 Å³
Cell temperature	223.2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	1.962
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (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 2/01.	2014360.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2014360.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2014360.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2014360.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).	2014360.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.	2014360.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' ) &	2014360.cif
1124	2010-04-23	cif/{2,4,7} Fixing syntax errors (tag names missing leading underscode), tag order in coordinate loop and autor names in 17 recently corrected CIFs.	2014360.cif
1109	2010-04-19	Fixed tag "atom_site_symbol" to "atom_site_type_symbol" from unrecognised-tag.lst	2014360.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.	2014360.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.	2014360.cif
230	2008-03-04	12 files corrected.	2014360.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/'	2014360.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2014360.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.	2014360.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)	2014360.cif