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Information card for entry 1505488
Preview
| Coordinates | 1505488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 N O5.5 |
|---|---|
| Calculated formula | C16 H16.5 N O5.5 |
| SMILES | O[C@@H]1C=C2[C@H](N3Cc4cc5OCOc5cc4[C@H]2C3)C[C@@H]1O.O.O |
| Title of publication | Chemoenzymatic approaches to the montanine alkaloids: a total synthesis of (+)-brunsvigine. |
| Authors of publication | Banwell, Martin G.; Kokas, Okanya J.; Willis, Anthony C. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 18 |
| Pages of publication | 3503 - 3506 |
| a | 16.3003 ± 0.0004 Å |
| b | 16.3003 ± 0.0004 Å |
| c | 29.5212 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6792.9 ± 0.3 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for all reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.0457 |
| Weighted residual factors for all reflections included in the refinement | 0.0457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (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 1. |
1505488.cif |
| 139747 | 2015-06-28 | cif/1 Fixing some Z values and formulae |
1505488.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 {}' |
1505488.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505488.cif |
| 45663 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505488 via cif-deposit CGI script. |
1505488.cif |
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Users of the data should acknowledge the original authors of the
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