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Information card for entry 1547506
Preview
| Coordinates | 1547506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H33 N O7 S |
|---|---|
| Calculated formula | C34 H33 N O7 S |
| SMILES | S(=O)(=O)(N1c2c(oc3c2cccc3)C(=CC(C1)(C(=O)OCC)CC(=C)C(=O)OCC)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Phosphine-Catalyzed Sequential [4 + 3] Domino Annulation/Allylic Alkylation Reaction of MBH Carbonates: Efficient Construction of Seven-Membered Heterocycles. |
| Authors of publication | Chen, Junlong; Huang, You |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 20 |
| Pages of publication | 5609 - 5612 |
| a | 21.688 ± 0.002 Å |
| b | 9.136 ± 0.0009 Å |
| c | 30.698 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6082.5 ± 1 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213.15 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0788 |
| Residual factor for significantly intense reflections | 0.0749 |
| Weighted residual factors for significantly intense reflections | 0.1934 |
| Weighted residual factors for all reflections included in the refinement | 0.1995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1547506.cif |
| 202819 | 2017-11-07 | cif/ Updating files of 1547506 Original log message: Adding full bibliography for 1547506.cif. |
1547506.cif |
| 201564 | 2017-10-03 | cif/ Adding structures of 1547506 via cif-deposit CGI script. |
1547506.cif |
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Users of the data should acknowledge the original authors of the
structural data.