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Information card for entry 1504245
Preview
| Coordinates | 1504245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H23 N O5 S2 |
|---|---|
| Calculated formula | C24 H23 N O5 S2 |
| SMILES | S(=O)(=O)(N1CC(=C[C@H]1c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Allenyl sulfones and allenyl sulfides in the synthesis of 3-pyrrolines. A novel nucleophilic [3 + 2] cycloaddition on allenyl sulfones giving rearranged cycloadducts. |
| Authors of publication | Moreno-Clavijo, Elena; Carmona, Ana T.; Reissig, Hans-Ulrich; Moreno-Vargas, Antonio J; Alvarez, Eleuterio; Robina, Inmaculada |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 21 |
| Pages of publication | 4778 - 4781 |
| a | 5.9508 ± 0.0014 Å |
| b | 11.729 ± 0.002 Å |
| c | 31.384 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2190.5 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0837 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504245.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. |
1504245.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504245.cif |
| 39536 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504244, 1504245 via cif-deposit CGI script. |
1504245.cif |
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Users of the data should acknowledge the original authors of the
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