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Information card for entry 2019717
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| Coordinates | 2019717.cif |
|---|---|
| Structure factors | 2019717.hkl |
| Original IUCr paper | HTML |
| Formula | C15 H22 O3 |
|---|---|
| Calculated formula | C15 H22 O3 |
| SMILES | C1CCC([C@@H]2CCC3=C([C@@]12C)[C@@H](O)OC3=O)(C)C |
| Title of publication | Two drimane lactones, valdiviolide and 11-epivaldiviolide, in the form of a 1:1 cocrystal obtained from <i>Drimys winteri</i> extracts |
| Authors of publication | Paz Robles, Cristian; Mercado, Darío; Suarez, Sebastián; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 6.6766 ± 0.0004 Å |
| b | 7.1292 ± 0.0004 Å |
| c | 16.0995 ± 0.001 Å |
| α | 78.423 ± 0.005° |
| β | 84.663 ± 0.005° |
| γ | 65.46 ± 0.005° |
| Cell volume | 682.87 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188723 (current) | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2019717.cif 2019717.hkl |
| 181867 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019717.cif 2019717.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019717.cif 2019717.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019717.cif 2019717.hkl |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2019717.cif 2019717.hkl |
| 126568 | 2014-11-07 | cif/ hkl/ Adding structures of 2019717 via cif-deposit CGI script. |
2019717.cif 2019717.hkl |
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Users of the data should acknowledge the original authors of the
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