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Information card for entry 4037784
Preview
| Coordinates | 4037784.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H16 O5 |
|---|---|
| Calculated formula | C34 H16 O5 |
| SMILES | c12c3ccccc3C(=O)c1c1c3ccccc3C(=O)c1c1c3c(cccc3)OC(=O)c3c(C(=O)c21)cccc3 |
| Title of publication | Domino Reaction of Aromatic Aldehydes and 1,3-Indandiones for Construction of Bicyclo[2.2.2]octanes and Dibenzo[b,g]indeno[1',2':3,4]fluoreno[1,2-d]oxonines. |
| Authors of publication | Cao, Jun; Shi, Rong-Guo; Sun, Jing; Liu, Dan; Liu, Ruzhang; Xia, Xiao-Nan; Wang, Yang; Yan, Chao-Guo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 12.2221 ± 0.0019 Å |
| b | 12.352 ± 0.002 Å |
| c | 16.801 ± 0.003 Å |
| α | 82.105 ± 0.005° |
| β | 72.856 ± 0.005° |
| γ | 81.232 ± 0.005° |
| Cell volume | 2383.9 ± 0.7 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.2913 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.1717 |
| Weighted residual factors for all reflections included in the refinement | 0.251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| 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. |
4037784.cif |
| 246707 | 2020-01-11 | cif/ Adding structures of 4037777, 4037778, 4037779, 4037780, 4037781, 4037782, 4037783, 4037784, 4037785 via cif-deposit CGI script. |
4037784.cif |
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Users of the data should acknowledge the original authors of the
structural data.