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Information card for entry 4037610
Preview
| Coordinates | 4037610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | frosj01 |
|---|---|
| Formula | C23 H25 N O2 |
| Calculated formula | C23 H25 N O2 |
| SMILES | O[C@@]1(C(=O)C(=C[C@]1(CN1CCCC1)C)c1ccccc1)c1ccccc1.O[C@]1(C(=O)C(=C[C@@]1(CN1CCCC1)C)c1ccccc1)c1ccccc1 |
| Title of publication | No acid required: 4π and 6π electrocyclization reactions of dienyl diketones for the synthesis of cyclopentenones and 2H-Pyrans. |
| Authors of publication | Jacob, Steven D.; Brooks, Joshua L.; Frontier, Alison J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 21 |
| Pages of publication | 10296 - 10302 |
| a | 20.428 ± 0.003 Å |
| b | 40.293 ± 0.005 Å |
| c | 9.1395 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7522.8 ± 1.7 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.1072 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.838 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037610.cif |
| 243449 | 2019-11-26 | cif/ Adding structures of 4037610 via cif-deposit CGI script. |
4037610.cif |
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Users of the data should acknowledge the original authors of the
structural data.