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Information card for entry 7242354
Preview
| Coordinates | 7242354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H34 O3 |
|---|---|
| Calculated formula | C25 H34 O3 |
| SMILES | O([C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C(=O)OC(C)C)c1cc2ccccc2cc1 |
| Title of publication | Epimers with distinct mechanical behaviours |
| Authors of publication | Khandavilli, Udaya B. Rao; Buckley, Aoife M.; Maguire, Anita R.; Kiran, Mangalampalli S. R. N.; Ramamurty, Upadrasta; Lawrence, Simon E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 34 |
| Pages of publication | 5848 - 5855 |
| a | 5.3605 ± 0.0004 Å |
| b | 10.0888 ± 0.0008 Å |
| c | 21.47 ± 0.0016 Å |
| α | 90° |
| β | 97.129 ± 0.005° |
| γ | 90° |
| Cell volume | 1152.14 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1594 |
| Weighted residual factors for all reflections included in the refinement | 0.165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7242354.cif |
| 268680 | 2021-09-06 | cif/ Updating files of 7242352, 7242353, 7242354, 7242355, 7242356, 7242357, 7242358, 7242359 Original log message: Adding full bibliography for 7242352--7242359.cif. |
7242354.cif |
| 262783 | 2021-03-06 | cif/ Adding structures of 7242352, 7242353, 7242354, 7242355, 7242356, 7242357, 7242358, 7242359 via cif-deposit CGI script. |
7242354.cif |
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Users of the data should acknowledge the original authors of the
structural data.