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Information card for entry 7245249
Preview
| Coordinates | 7245249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H20 O4 |
|---|---|
| Calculated formula | C22 H20 O4 |
| SMILES | OC(c1ccccc1)(c1cc(OC)ccc1)C(=O)c1cc(OC)ccc1 |
| Title of publication | Conformational preferences in a series of α-hydroxy-ketone derivatives: Interplay of conformational energies and lattice cohesive energies |
| Authors of publication | Insan, Sandeep; Sudheendranath, Athul; Venugoplan, Paloth; Kumar, Anil; Thomas, Sajesh P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 8.3589 ± 0.0003 Å |
| b | 10.1168 ± 0.0003 Å |
| c | 21.3108 ± 0.0007 Å |
| α | 90° |
| β | 99.806 ± 0.003° |
| γ | 90° |
| Cell volume | 1775.83 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0657 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277056 (current) | 2022-08-04 | cif/ Adding structures of 7245245, 7245246, 7245247, 7245248, 7245249, 7245250 via cif-deposit CGI script. |
7245249.cif |
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