Crystallography Open Database

Information card for entry 2102077

2102076 << 2102077 >> 2102078

Preview

Coordinates	2102077.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	6alpha-hydroxy-2-oxaandrost-4-ene-3,17-dione
Chemical name	6alpha-hydroxy-2-oxaandrost-4-ene-3,17-dione
Formula	C18 H24 O4
Calculated formula	C18 H24 O4
SMILES	C1OC(=O)C=C2[C@@H](O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C
Title of publication	Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality
Authors of publication	Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	3
Pages of publication	512 - 525
a	6.2214 ± 0.0007 Å
b	12.05 ± 0.001 Å
c	10.888 ± 0.001 Å
α	90°
β	103.07 ± 0.01°
γ	90°
Cell volume	795.1 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for all reflections	0.1052
Weighted residual factors for significantly intense reflections	0.1013
Goodness-of-fit parameter for all reflections	1.073
Goodness-of-fit parameter for significantly intense reflections	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2102077.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2102077.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	2102077.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"	2102077.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2102077.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2102077.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102077.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).	2102077.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.	2102077.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' ) &	2102077.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.	2102077.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.	2102077.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102077.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.	2102077.cif