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Information card for entry 1513945
Preview
| Coordinates | 1513945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 13315a |
|---|---|
| Formula | C27 H32 N2 O4 S |
| Calculated formula | C27 H32 N2 O4 S |
| SMILES | S(=O)(=O)(N1[C@H](Cc2ccccc2)[C@H]2CC[C@@H]1C=C2N1C(=O)OC[C@H]1C(C)C)c1ccc(cc1)C |
| Title of publication | Stereoselective Synthesis of Isoquinuclidines through an Aza-[4 + 2] Cycloaddition of Chiral Cyclic 2-Amidodienes. |
| Authors of publication | Fang, Li-Chao; Hsung, Richard P. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 6 |
| Pages of publication | 1826 - 1829 |
| a | 6.5295 ± 0.0006 Å |
| b | 16.1868 ± 0.0015 Å |
| c | 22.781 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2407.8 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0274 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.0638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513945.cif |
| 176729 | 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. |
1513945.cif |
| 107907 | 2014-03-23 | cif/ Adding structures of 1513945 via cif-deposit CGI script. |
1513945.cif |
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Users of the data should acknowledge the original authors of the
structural data.