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Information card for entry 7245247
Preview
| Coordinates | 7245247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H18 O2 |
|---|---|
| Calculated formula | C24 H18 O2 |
| SMILES | O=C(c1ccccc1)C(O)(c1cccc2ccccc12)c1ccccc1 |
| 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 | 8.6118 ± 0.0003 Å |
| b | 16.6368 ± 0.0008 Å |
| c | 12.4195 ± 0.0006 Å |
| α | 90° |
| β | 100.26 ± 0.004° |
| γ | 90° |
| Cell volume | 1750.92 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0944 |
| Residual factor for significantly intense reflections | 0.0747 |
| Weighted residual factors for significantly intense reflections | 0.2048 |
| Weighted residual factors for all reflections included in the refinement | 0.2336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
7245247.cif |
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