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Information card for entry 4024513
Preview
| Coordinates | 4024513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H28 O2 |
|---|---|
| Calculated formula | C32 H28 O2 |
| SMILES | O1[C@@]2(c3ccccc3)[C@@H]3[C@@H](C(=O)c4ccccc4)[C@@H]4[C@H]2[C@H]1[C@H]3[C@@H]1[C@H]4[C@@H]2[C@H]1C1C=C[C@H]3C2[C@H]3C=C1.O1[C@]2(c3ccccc3)[C@H]3[C@H](C(=O)c4ccccc4)[C@H]4[C@@H]2[C@@H]1[C@@H]3[C@H]1[C@@H]4[C@H]2[C@@H]1C1C=C[C@@H]3C2[C@@H]3C=C1 |
| Title of publication | Effect of Intramolecular Paternò-Büchi Reaction on the Thermodynamics and Kinetics of Nearly Degenerate [3,3]-Sigmatropic Shift in Fluxional Polycycles |
| Authors of publication | Roman A. Valiulin; Donald G. Dressen; Jennifer R. Riggs; Faven M. Habte; Andrei G. Kutateladze |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 3484 - 3490 |
| a | 6.7012 ± 0.0004 Å |
| b | 10.9484 ± 0.0006 Å |
| c | 16.1361 ± 0.0009 Å |
| α | 106.685 ± 0.001° |
| β | 91.706 ± 0.001° |
| γ | 91.06 ± 0.002° |
| Cell volume | 1133.07 ± 0.11 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4024513.cif |
| 178424 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/45. |
4024513.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024513.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024513.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024513.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024513.cif |
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Users of the data should acknowledge the original authors of the
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