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Information card for entry 4122505
Preview
| Coordinates | 4122505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H42 N O5 P |
|---|---|
| Calculated formula | C24 H42 N O5 P |
| SMILES | P(=O)(OCC)(OCC)NC[C@]1([C@@H]2[C@@]([C@H]3[C@@]4(C[C@@](O)(C)[C@@H](C(=O)C4)C3)CC2)(C)CCC1)C |
| Title of publication | A unified approach to ent-atisane diterpenes and related alkaloids: synthesis of (-)-methyl atisenoate, (-)-isoatisine, and the hetidine skeleton. |
| Authors of publication | Cherney, Emily C.; Lopchuk, Justin M.; Green, Jason C.; Baran, Phil S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 36 |
| Pages of publication | 12592 - 12595 |
| a | 11.6331 ± 0.0003 Å |
| b | 14.2907 ± 0.0004 Å |
| c | 29.0902 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4836.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0352 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179027 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/25. |
4122505.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 {}' |
4122505.cif |
| 127021 | 2014-11-12 | cif/ Updating files of 4122504, 4122505, 4122506, 4122507 Original log message: Adding full bibliography for 4122504--4122507.cif. |
4122505.cif |
| 122673 | 2014-08-31 | cif/ Adding structures of 4122505 via cif-deposit CGI script. |
4122505.cif |
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Users of the data should acknowledge the original authors of the
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