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Information card for entry 1552106
Preview
| Coordinates | 1552106.cif |
|---|---|
| Structure factors | 1552106.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (2<i>S</i>,3<i>S</i>,4<i>R</i>,4a'<i>R</i>,5<i>R</i>,5a'<i>R</i>,11a'<i>R</i>,12'<i>S</i>,12a'<i>R</i>)-5-(Acetoxymethyl)-2',2',10',10'-tetramethyloctahydro-3<i>H</i>,8'<i>H</i>-spiro[furan-2,7'-[1,3]dioxino[4',5':5,6]pyrano[3,2-<i>d</i>][1,3,6]trioxocine]-3,4,12'-triyl triacetate |
|---|---|
| Formula | C26 H38 O15 |
| Calculated formula | C26 H38 O15 |
| SMILES | O1[C@H]2O[C@H]3[C@@H](OC(OC3)(C)C)[C@H](OC(=O)C)[C@H]2OC(OC[C@@]21O[C@@H]([C@@H](OC(=O)C)[C@@H]2OC(=O)C)COC(=O)C)(C)C |
| Title of publication | (2<i>S</i>,3<i>S</i>,4<i>R</i>,4a'<i>R</i>,5<i>R</i>,5a'<i>R</i>,11a'<i>R</i>,12'<i>S</i>,12a'<i>R</i>)-5-(Acetoxymethyl)-2',2',10',10'-tetramethyloctahydro-3<i>H</i>,8'<i>H</i>-spiro[furan-2,7'-[1,3]dioxino[4',5':5,6]pyrano[3,2-<i>d</i>][1,3,6]trioxocine]-3,4,12'-triyl triacetate |
| Authors of publication | Bollard, H. E.; Banwell, M. G.; Ward, J. S. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 7 |
| Pages of publication | x190986 |
| a | 11.1629 ± 0.0002 Å |
| b | 8.7778 ± 0.0001 Å |
| c | 15.3748 ± 0.0003 Å |
| α | 90° |
| β | 101.558 ± 0.002° |
| γ | 90° |
| Cell volume | 1475.96 ± 0.04 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0376 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217015 (current) | 2019-07-13 | cif/ hkl/ Adding structures of 1552106 via cif-deposit CGI script. |
1552106.cif 1552106.hkl |
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