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Information card for entry 2241772
Preview
| Coordinates | 2241772.cif |
|---|---|
| Structure factors | 2241772.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C17 H28 N2 O3 |
|---|---|
| Calculated formula | C17 H28 N2 O3 |
| SMILES | O1N2[C@]3(N(C)C(=O)[C@@H]2[C@@H]2[C@H]1COC2)[C@H](C(C)C)CC[C@H](C3)C |
| Title of publication | Crystal structure of 2-isopropyl-5,7'-dimethyl-1',3',3a',6',8a',8b'-hexahydrospiro[cyclohexane-1,6'-furo[3,4-<i>d</i>]imidazo[1,5-<i>b</i>]isoxazol]-8'(7'<i>H</i>)-one |
| Authors of publication | Abda, Heithem; Ezzayani, Khaireddine; Aouadi, Kaiss; Guerfel, Taha; Vidal, Sebastien; Msaddek, Moncef |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| Pages of publication | 1150 - 1152 |
| a | 7.7474 ± 0.0006 Å |
| b | 11.1404 ± 0.0008 Å |
| c | 19.208 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1657.8 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for all reflections | 0.0957 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0287 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241772.cif 2241772.hkl |
| 184529 | 2016-07-20 | cif/ hkl/ Adding structures of 2241772 via cif-deposit CGI script. |
2241772.cif 2241772.hkl |
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Users of the data should acknowledge the original authors of the
structural data.