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Information card for entry 8102222
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Coordinates | 8102222.cif |
---|
Chemical name | (8S*,9S*,13S*,14R*,17S*)-estra-1(10),2,4,6-tetraene-14,17-diol monohydrate |
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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 Fobs | No |
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 |
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