Crystallography Open Database

Information card for entry 8102222

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Coordinates	8102222.cif

Structure parameters

Chemical name	(8S,9S,13S,14R,17S*)-estra-1(10),2,4,6-tetraene-14,17-diol monohydrate
Formula	C18 H24 O3
Calculated formula	C18 H24 O3
SMILES	O[C@]12[C@H]3C=Cc4ccccc4[C@H]3CC[C@]1([C@@H](O)CC2)C.O.O[C@@]12[C@@H]3C=Cc4ccccc4[C@@H]3CC[C@@]1([C@H](O)CC2)C.O
Title of publication	Crystal structure of (8S,9S,13S,14R,17S*)-estra-1(10),2,4,6-tetraene- 14,17-diol monohydrate, C~18~H~22~O~2~ · H~2~O
Authors of publication	Wefelscheid, Ulrike K.; Brüdgam, Irene; Hartl, Hans; Reißig, Hans-Ulrich
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2007
Journal volume	222
Journal issue	4
Pages of publication	467 - 468
a	11.9945 ± 0.0019 Å
b	17.309 ± 0.003 Å
c	7.4999 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1557.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102222.cif
108391	2014-03-31	cif/8/ (antanas@lokys.ibt.lt) Adding _journal_page_last tag for 8102222.	8102222.cif
108390	2014-03-31	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102222.cif
108108	2014-03-27	cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other.	8102222.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102222.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' ) &	8102222.cif
16262	2011-03-21	cif/8/ Deleting unicode symbols near the numeric temperature values.	8102222.cif
12961	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102222 via cif-deposit CGI script.	8102222.cif