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Information card for entry 7151158
Preview
| Coordinates | 7151158.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 Cl3 N O5 S |
|---|---|
| Calculated formula | C20 H24 Cl3 N O5 S |
| SMILES | ClC(Cl)(Cl)COC(=O)N1[C@@H]2CC(=O)[C@H](S(=O)(=O)c3ccccc3)[C@]1(CC2)CCCC.ClC(Cl)(Cl)COC(=O)N1[C@H]2CC(=O)[C@@H](S(=O)(=O)c3ccccc3)[C@@]1(CC2)CCCC |
| Title of publication | Synthetic approaches to the polycyclic alkaloid stemofoline. |
| Authors of publication | Baylis, Alison M.; Davies, Michael P. H.; Thomas, Eric J. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 19 |
| Pages of publication | 3139 - 3155 |
| a | 10.716 ± 0.001 Å |
| b | 20.066 ± 0.002 Å |
| c | 10.835 ± 0.001 Å |
| α | 90° |
| β | 91.767 ± 0.009° |
| γ | 90° |
| Cell volume | 2328.7 ± 0.4 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0774 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Goodness-of-fit parameter for significantly intense reflections | 3.081 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209484 (current) | 2018-08-08 | cif/7/ Homogenising atom site labels in entries 7010294, 7010699, 7011101, 7011102, 7012317, 7150262, 7151158 in order to relate data from different loops. |
7151158.cif |
| 209482 | 2018-08-08 | cif/7/ Correcting the data name order in the GEOM_TORSION loop in entries 7009312, 7009313, 7010294, 7010699, 7010700, 7010847, 7011101, 7011102, 7011635, 7012317, 7051243, 7150262, 7150263, 7150403, 7150517, 7151158, 7203878, 7204350, 7204351. |
7151158.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151158.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. |
7151158.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" |
7151158.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151158.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151158.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151158.cif |
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