Crystallography Open Database

Information card for entry 2205478

2205477 << 2205478 >> 2205479

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Coordinates	2205478.cif
Structure factors	2205478.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	(±)-1,8,8-Trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
Formula	C10 H14 O3
Calculated formula	C10 H14 O3
SMILES	[C@@]12(C(=O)OC(=O)[C@H](CC1)C2(C)C)C.[C@]12(C(=O)OC(=O)[C@@H](CC1)C2(C)C)C
Title of publication	Low-temperature (110K) single-crystal neutron diffraction study of (±)-camphoric anhydride
Authors of publication	Kgomo, Ditebogo B.; Levendis, Demetrius C.; Gukasov, Arsen; Cousson, Alain; Schöning, Ludwig F. R.; Venter, Andrew M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	4
Pages of publication	o1141 - o1143
a	6.5001 ± 0.0008 Å
b	11.5624 ± 0.0014 Å
c	12.7093 ± 0.0015 Å
α	90°
β	92.179 ± 0.002°
γ	90°
Cell volume	954.5 ± 0.2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.059
Weighted residual factors for all reflections	0.0627
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.1006
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.833 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201973 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2205478.cif 2205478.hkl
180974	2016-04-03	hkl/2/20/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20/54.	2205478.cif 2205478.hkl
176774	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2205478.cif 2205478.hkl
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"	2205478.cif 2205478.hkl
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	2205478.cif 2205478.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2205478.cif 2205478.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2205478.cif 2205478.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2205478.cif 2205478.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2205478.cif 2205478.hkl
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).	2205478.cif 2205478.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2205478.cif 2205478.hkl
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.	2205478.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.	2205478.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.	2205478.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.	2205478.cif