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Information card for entry 2243845
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| Coordinates | 2243845.cif |
|---|---|
| Structure factors | 2243845.hkl |
| Original IUCr paper | HTML |
| Common name | Cholesteryl heptanoate |
|---|---|
| Chemical name | Cholesteryl heptanoate |
| Formula | C34 H58 O2 |
| Calculated formula | C34 H58 O2 |
| SMILES | O(C(=O)CCCCCC)[C@@H]1CC2=CC[C@@H]3[C@@H]([C@@]2(C)CC1)CC[C@@]1(C)[C@H]3CC[C@@H]1[C@H](C)CCCC(C)C |
| Title of publication | Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate |
| Authors of publication | Akduran, Nurcan; Karakurt, Tuncay; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| Pages of publication | 686 - 691 |
| a | 12.0622 ± 0.0003 Å |
| b | 9.2715 ± 0.0002 Å |
| c | 13.814 ± 0.0004 Å |
| α | 90° |
| β | 92.306 ± 0.002° |
| γ | 90° |
| Cell volume | 1543.63 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265825 (current) | 2021-06-05 | cif/ hkl/ Adding structures of 2243845 via cif-deposit CGI script. |
2243845.cif 2243845.hkl |
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Users of the data should acknowledge the original authors of the
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