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Information card for entry 1506158
Preview
| Coordinates | 1506158.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H32 N2 O7 |
|---|---|
| Calculated formula | C37 H32 N2 O7 |
| SMILES | O1C(=O)[C@@H](N([C@H]([C@H]1c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)[C@@H](OC(=O)C)c1ccnc2ccc(OC)cc12.O1C(=O)[C@H](N([C@@H]([C@@H]1c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)[C@H](OC(=O)C)c1ccnc2ccc(OC)cc12 |
| Title of publication | Synthetic studies on quinine: quinuclidine construction via a ketone enolate regio- and diastereoselective Pd-mediated allylic alkylation. |
| Authors of publication | Johns, Deidre M.; Mori, Makoto; Williams, Robert M. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 18 |
| Pages of publication | 4051 - 4054 |
| a | 12.246 ± 0.0003 Å |
| b | 23.6665 ± 0.0006 Å |
| c | 11.8579 ± 0.0003 Å |
| α | 90° |
| β | 113.398 ± 0.001° |
| γ | 90° |
| Cell volume | 3154.05 ± 0.14 Å3 |
| Cell temperature | 373 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0858 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1506158.cif |
| 176729 | 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 1. |
1506158.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1506158.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506158.cif |
| 48046 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506158 via cif-deposit CGI script. |
1506158.cif |
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Users of the data should acknowledge the original authors of the
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