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Information card for entry 4113908
Preview
| Coordinates | 4113908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 N O6 |
|---|---|
| Calculated formula | C19 H19 N O6 |
| SMILES | n1oc2C[C@@H]([C@H]([C@]3(O)C(=O)c4cccc(OC)c4c1c23)C(=O)OCC)C.n1oc2C[C@H]([C@@H]([C@@]3(O)C(=O)c4cccc(OC)c4c1c23)C(=O)OCC)C |
| Title of publication | Catalytic Intramolecular Crossed Aldehyde-Ketone Benzoin Reactions: A Novel Synthesis of Functionalized Preanthraquinones |
| Authors of publication | Yoshifumi Hachisu; Jeffrey W. Bode; Keisuke Suzuki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 8432 - 8433 |
| a | 7.565 ± 0.002 Å |
| b | 10.303 ± 0.003 Å |
| c | 11.618 ± 0.004 Å |
| α | 102.588 ± 0.006° |
| β | 105.928 ± 0.007° |
| γ | 89.89 ± 0.005° |
| Cell volume | 848.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1627 |
| Weighted residual factors for all reflections included in the refinement | 0.1734 |
| 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 |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113908.cif |
| 178910 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/39. |
4113908.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113908.cif |
| 67183 | 2012-09-19 | cif/ Adding structures of 4113908 via cif-deposit CGI script. |
4113908.cif |
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Users of the data should acknowledge the original authors of the
structural data.