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Information card for entry 1547835
Preview
| Coordinates | 1547835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-11-methoxy-7-methyl-1,2,3,5,6,7-hexahydro-4H-benzo[3,4] cyclohepta[1,2-b]benzofuran-4-one |
|---|---|
| Formula | C19 H20 O3 |
| Calculated formula | C19 H20 O3 |
| SMILES | C1CCC(=O)C2=C1c1c([C@@H](CC2)C)oc2ccc(cc12)OC |
| Title of publication | Beyond optical rotation: what's left is not always right in total synthesis. |
| Authors of publication | Joyce, Leo A.; Nawrat, Christopher C.; Sherer, Edward C.; Biba, Mirlinda; Brunskill, Andrew; Martin, Gary E.; Cohen, Ryan D.; Davies, Ian W. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 415 - 424 |
| a | 8.3146 ± 0.0004 Å |
| b | 11.1767 ± 0.0005 Å |
| c | 16.4216 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1526.06 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0245 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0622 |
| Weighted residual factors for all reflections included in the refinement | 0.0624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547835.cif |
| 228725 | 2019-11-17 | cif/ Updating files of 1547835 Original log message: Adding full bibliography for 1547835.cif. |
1547835.cif |
| 202436 | 2017-10-31 | cif/ Adding structures of 1547835 via cif-deposit CGI script. |
1547835.cif |
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Users of the data should acknowledge the original authors of the
structural data.