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Information card for entry 7157752
Preview
| Coordinates | 7157752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H27 Cl3 N2 O4 S |
|---|---|
| Calculated formula | C29 H27 Cl3 N2 O4 S |
| SMILES | S(=O)(=O)(N1c2ccccc2[C@H]([C@]2([C@H]1c1ccccc1)C(=O)ON=C2C)C(=C)C)c1ccc(cc1)C.ClC(Cl)Cl.S(=O)(=O)(N1c2ccccc2[C@@H]([C@@]2([C@@H]1c1ccccc1)C(=O)ON=C2C)C(=C)C)c1ccc(cc1)C.ClC(Cl)Cl |
| Title of publication | <i>N</i>-Allylation <i>versus C</i>-allylation of intermediates from aza-Michael adducts of arylideneisoxazol-5-ones. |
| Authors of publication | Wan, Shu-Hao; Li, Xuan-An; Liu, Yi-Hung; Liu, Shiuh-Tzung |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 46 |
| Pages of publication | 9516 - 9525 |
| a | 26.0749 ± 0.0009 Å |
| b | 9.8982 ± 0.0003 Å |
| c | 23.541 ± 0.0008 Å |
| α | 90° |
| β | 105.383 ± 0.004° |
| γ | 90° |
| Cell volume | 5858.1 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0986 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.17 |
| Weighted residual factors for all reflections included in the refinement | 0.1971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157752.cif |
| 260812 | 2021-01-07 | cif/ Updating files of 7157751, 7157752, 7157753 Original log message: Adding full bibliography for 7157751--7157753.cif. |
7157752.cif |
| 259442 | 2020-12-02 | cif/ Adding structures of 7157751, 7157752, 7157753 via cif-deposit CGI script. |
7157752.cif |
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Users of the data should acknowledge the original authors of the
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