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Information card for entry 1546677
Preview
| Coordinates | 1546677.cif |
|---|---|
| Structure factors | 1546677.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Fluoro-1-[(1-{[(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>S</i>,9<i>R</i>)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1<i>H</i>-indole-2,3-dione |
|---|---|
| Formula | C23 H25 F N4 O7 |
| Calculated formula | C23 H25 F N4 O7 |
| SMILES | Fc1cc2c(N(C(=O)C2=O)Cc2nnn(c2)C[C@H]2O[C@@H]3OC(O[C@@H]3[C@H]3OC(O[C@@H]23)(C)C)(C)C)cc1 |
| Title of publication | 5-Fluoro-1-[(1-{[(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>S</i>,9<i>R</i>)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1<i>H</i>-indole-2,3-dione |
| Authors of publication | Qachchachi, Fatima-Zahrae; Mague, Joel T.; Kandri Rodi, Youssef; Haoudi, Amal; El Hadrami, El Mestafa; Essassi, El Mokhtar |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170739 |
| a | 11.1688 ± 0.0002 Å |
| b | 9.0576 ± 0.0002 Å |
| c | 11.9237 ± 0.0002 Å |
| α | 90° |
| β | 106.77 ± 0.001° |
| γ | 90° |
| Cell volume | 1154.93 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0325 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546677.cif 1546677.hkl |
| 199271 | 2017-07-25 | cif/ hkl/ Adding structures of 1546677 via cif-deposit CGI script. |
1546677.cif 1546677.hkl |
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