Crystallography Open Database

Information card for entry 7101588

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Coordinates	7101588.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	racemic progesterone
Formula	C21 H30 O2
Calculated formula	C21 H30 O2
SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C.O=C1CC[C@@]2(C(=C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@H]2C(=O)C)C)C
Title of publication	Racemic Progesterone: Predicted in silico and produced in the solid state
Authors of publication	A.T.Hulme; R.W.Lancaster; D.A.Tocher
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	47
a	10.9219 ± 0.0017 Å
b	7.44 ± 0.0012 Å
c	21.034 ± 0.003 Å
α	90°
β	93.362 ± 0.003°
γ	90°
Cell volume	1706.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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 all reflections	0.1265
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.175
Goodness-of-fit parameter for all reflections included in the refinement	1.163
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7101588.cif
180117	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/15.	7101588.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7101588.cif
91955	2013-12-31	cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number.	7101588.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101588.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' ) &	7101588.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.	7101588.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.	7101588.cif
271	2008-03-15	Adding CIF files from the Chem-Comm-2006-20_48/ deposion.	7101588.cif