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Information card for entry 4122504
Preview
| Coordinates | 4122504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ECC-9-020-1 |
|---|---|
| Formula | C21 H30 O3 |
| Calculated formula | C21 H30 O3 |
| SMILES | O=C1C[C@]23CC[C@@H]4[C@@](CCC[C@]4([C@@H]2C[C@H]1C(=C)C3)C)(C(=O)OC)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 | 7.3107 ± 0.0003 Å |
| b | 9.0733 ± 0.0003 Å |
| c | 26.4224 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1752.66 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0679 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4122504.cif |
| 179027 | 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. |
4122504.cif |
| 127021 | 2014-11-12 | cif/ Updating files of 4122504, 4122505, 4122506, 4122507 Original log message: Adding full bibliography for 4122504--4122507.cif. |
4122504.cif |
| 122672 | 2014-08-31 | cif/ Adding structures of 4122504 via cif-deposit CGI script. |
4122504.cif |
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