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Information card for entry 7116092
Preview
| Coordinates | 7116092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3RS,6RS,6aRS,11bRS)-8,11-dimethoxy-6a-methyl-2-oxo-3,4,5,6,6a,7-hexahydro-2H-3,11b-methanoindeno[1,2-b]oxocin-6-yl methanesulfonate (16) |
|---|---|
| Formula | C13 H18 O2 |
| Calculated formula | C13 H18 O2 |
| SMILES | [C@]123[C@@H](C(=C)[C@H](CC3)O)C[C@@H](C(=O)C2)CC1.[C@@]123[C@H](C(=C)[C@@H](CC3)O)C[C@H](C(=O)C2)CC1 |
| Title of publication | A new route to platencin via decarboxylative radical cyclization |
| Authors of publication | Gamal A. I. Moustafa; Yuki Saku; Hiroshi Aoyama; Takehiko Yoshimitsu |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 15706 |
| a | 9.001 ± 0.011 Å |
| b | 11.207 ± 0.013 Å |
| c | 20.96 ± 0.02 Å |
| α | 90° |
| β | 90.919 ± 0.014° |
| γ | 90° |
| Cell volume | 2114 ± 4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1542 |
| Residual factor for significantly intense reflections | 0.1327 |
| Weighted residual factors for significantly intense reflections | 0.3926 |
| Weighted residual factors for all reflections included in the refinement | 0.4116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.594 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116092.cif |
| 296814 | 2024-12-10 | Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries. |
7116092.cif |
| 206958 | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7116092.cif |
| 180274 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60. |
7116092.cif |
| 129039 | 2014-12-24 | cif/ Adding structures of 7116092 via cif-deposit CGI script. |
7116092.cif |
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Users of the data should acknowledge the original authors of the
structural data.