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Information card for entry 2241755
Preview
| Coordinates | 2241755.cif |
|---|---|
| Structure factors | 2241755.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1<i>S</i>,2<i>S</i>,2'<i>R</i>,3a'<i>S</i>,5<i>R</i>)-2'-[(5-Bromo-1<i>H</i>-indol-3-yl)methyl]-2-isopropyl-5,5'-dimethyldihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one |
|---|---|
| Formula | C24 H32 Br N3 O2 |
| Calculated formula | C24 H32 Br N3 O2 |
| SMILES | Brc1cc2c(C[C@H]3ON4[C@]5(N(C(=O)[C@@H]4C3)C)[C@@H](CC[C@H](C5)C)C(C)C)c[nH]c2cc1 |
| Title of publication | Crystal structure of (1<i>S</i>,2<i>S</i>,2'<i>R</i>,3a'<i>S</i>,5<i>R</i>)-2'-[(5-bromo-1<i>H</i>-indol-3-yl)methyl]-2-isopropyl-5,5'-dimethyldihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one |
| Authors of publication | Ghannay, Siwar; Brahmi, Jihed; Nasri, Soumaya; Aouadi, Kaïss; Jeanneau, Erwann; Msaddek, Moncef |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| Pages of publication | 1081 - 1084 |
| a | 10.264 ± 0.0005 Å |
| b | 9.648 ± 0.0005 Å |
| c | 12.048 ± 0.0005 Å |
| α | 90° |
| β | 96.204 ± 0.005° |
| γ | 90° |
| Cell volume | 1186.09 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2241755.cif 2241755.hkl |
| 184414 | 2016-07-13 | cif/ hkl/ Adding structures of 2241755 via cif-deposit CGI script. |
2241755.cif 2241755.hkl |
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Users of the data should acknowledge the original authors of the
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