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Information card for entry 7241109
Preview
| Coordinates | 7241109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H26 O6 |
|---|---|
| Calculated formula | C24 H26 O6 |
| SMILES | C(C)(C)C(=O)OCC(=O)c1c(cccc1)c1c(cccc1)C(=O)COC(=O)C(C)C |
| Title of publication | Counterintuitive torsional barriers controlled by hydrogen bonding. |
| Authors of publication | Barbero, Héctor; Meunier, Antoine; Kotturi, Kondalarao; Smith, Ashton; Kyritsakas, Nathalie; Killmeyer, Adam; Rabbani, Ramin; Nazimuddin, Md; Masson, Eric |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 36 |
| Pages of publication | 20602 - 20611 |
| a | 9.6496 ± 0.0005 Å |
| b | 12.0424 ± 0.0008 Å |
| c | 19.8345 ± 0.0013 Å |
| α | 81.278 ± 0.002° |
| β | 82.463 ± 0.002° |
| γ | 70.074 ± 0.002° |
| Cell volume | 2134 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0631 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
7241109.cif |
| 292638 | 2024-06-28 | cif/7: Fixing Z values and formulae |
7241109.cif |
| 258986 | 2020-11-06 | cif/ Updating files of 7241108, 7241109 Original log message: Adding full bibliography for 7241108--7241109.cif. |
7241109.cif |
| 255623 | 2020-08-25 | cif/ Adding structures of 7241108, 7241109 via cif-deposit CGI script. |
7241109.cif |
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Users of the data should acknowledge the original authors of the
structural data.