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Information card for entry 1515976
Preview
| Coordinates | 1515976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H32 O4 |
|---|---|
| Calculated formula | C21 H32 O4 |
| SMILES | O=C1[C@@]2(CC[C@H]3C(CCC[C@@]3([C@H]2CC=C(C1)C(=O)OC)C)(C)C)CO |
| Title of publication | Synthesis of labdane diterpenes galanal a and B from (+)-sclareolide. |
| Authors of publication | Kumar, Chebolu Naga Sesha Sai Pavan; Chein, Rong-Jie |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 11 |
| Pages of publication | 2990 - 2992 |
| a | 6.0539 ± 0.0002 Å |
| b | 11.5542 ± 0.0004 Å |
| c | 13.5149 ± 0.0005 Å |
| α | 90° |
| β | 102.108 ± 0.002° |
| γ | 90° |
| Cell volume | 924.31 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
1515976.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 {}' |
1515976.cif |
| 119306 | 2014-07-05 | cif/ Updating files of 1515976 Original log message: Adding full bibliography for 1515976.cif. |
1515976.cif |
| 112898 | 2014-05-06 | cif/ Adding structures of 1515976 via cif-deposit CGI script. |
1515976.cif |
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