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Information card for entry 7241295
Preview
| Coordinates | 7241295.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 O6 |
|---|---|
| Calculated formula | C18 H16 O6 |
| SMILES | O(c1ccccc1c1c(cc(cc1C=O)C(=O)OC)C(=O)OC)C |
| Title of publication | Biaryl and atropisomeric biaryl aldehyde synthesis by one-step, metal-free benzannulation of aryl enals and propiolates |
| Authors of publication | Hu, Deqing; Yang, Lu; Wan, Jie-Ping |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 20 |
| Pages of publication | 6773 - 6777 |
| a | 9.1121 ± 0.0018 Å |
| b | 9.4374 ± 0.0019 Å |
| c | 10.647 ± 0.002 Å |
| α | 95.85 ± 0.03° |
| β | 104.17 ± 0.03° |
| γ | 111.98 ± 0.03° |
| Cell volume | 803.9 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241295.cif |
| 258877 | 2020-11-06 | cif/ Updating files of 7241295 Original log message: Adding full bibliography for 7241295.cif. |
7241295.cif |
| 256699 | 2020-09-24 | cif/ Adding structures of 7241295 via cif-deposit CGI script. |
7241295.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.