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Information card for entry 2023003
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| Coordinates | 2023003.cif |
|---|---|
| Structure factors | 2023003.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Oxo-2<i>H</i>-chromen-6-yl 4-<i>tert</i>-butylbenzoate |
|---|---|
| Formula | C20 H18 O4 |
| Calculated formula | C20 H18 O4 |
| SMILES | o1c2ccc(OC(=O)c3ccc(cc3)C(C)(C)C)cc2ccc1=O |
| Title of publication | Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2<i>H</i>-chromen-6-yl 4-<i>tert</i>-butyl-benzoate: work carried out as part of the AFRAMED project. |
| Authors of publication | Kenfack Tsobnang, Patrice; Ziki, Eric; Siaka, Soso; Yoda, Jules; Kamal, Seham; Bouraima, Adam; Djifa Hounsi, Ayi; Wenger, Emmanuel; Bendeif, El-Eulmi; Lecomte, Claude |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 2 |
| Pages of publication | 106 - 109 |
| a | 35.908 ± 0.004 Å |
| b | 6.8473 ± 0.0006 Å |
| c | 13.2661 ± 0.0011 Å |
| α | 90° |
| β | 98.915 ± 0.004° |
| γ | 90° |
| Cell volume | 3222.4 ± 0.5 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290335 (current) | 2024-03-05 | cif/ Updating files of 2023003 Original log message: Adding full bibliography for 2023003.cif. |
2023003.cif 2023003.hkl |
| 289012 | 2024-01-10 | cif/ hkl/ Adding structures of 2023003 via cif-deposit CGI script. |
2023003.cif 2023003.hkl |
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Users of the data should acknowledge the original authors of the
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