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Information card for entry 2241709
Preview
| Coordinates | 2241709.cif |
|---|---|
| Structure factors | 2241709.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Acetato-κ<i>O</i>)(ethanol-κ<i>O</i>)[(9<i>S</i>,17<i>S</i>,21<i>S</i>,29<i>S</i>)-9,17,21,29-tetrahydroxy-18,30-dioxaoctacyclo[18.10.0.0^2,7^.0^8,19^.0^9,17^.0^11,16^.0^21,29^.0^23,28^]triaconta-1,3,5,7,11(16),12,14,19,23(28),24,26-undecaene-10,22-dione-κ^3^<i>O</i>^18^,<i>O</i>^21^,<i>O</i>^22^]caesium ethanol monosolvate |
|---|---|
| Formula | C34 H31 Cs O12 |
| Calculated formula | C34 H31 Cs O12 |
| SMILES | c12c(c3c(c4c1O[C@@]1([C@]4(C(=O)c4c1cccc4)O)O)cccc3)O[C@@]1([C@]2(C(=O)c2c1cccc2)O)O.[Cs+].C(=O)(C)[O-].C(C)O.C(C)O.c12c(c3c(c4c1O[C@]1([C@@]4(C(=O)c4c1cccc4)O)O)cccc3)O[C@]1([C@@]2(C(=O)c2c1cccc2)O)O.[Cs+].C(=O)(C)[O-].C(C)O.C(C)O |
| Title of publication | Crystal structure of (acetato-κ<i>O</i>)(ethanol-κ<i>O</i>)[(9<i>S</i>,17<i>S</i>,21<i>S</i>,29<i>S</i>)-9,17,21,29-tetrahydroxy-18,30-dioxaoctacyclo[18.10.0.0^2,7^.0^8,19^.0^9,17^.0^11,16^.0^21,29^.0^23,28^]triaconta-1,3,5,7,11(16),12,14,19,23(28),24,26-undecaene-10,22-dione-κ^3^<i>O</i>^18^,<i>O</i>^21^,<i>O</i>^22^]caesium ethanol monosolvate |
| Authors of publication | Bengiat, Ravell; Gil, Maayan; Klein, Asne; Bogoslavsky, Benny; Cohen, Shmuel; Yardeni, Guy; Zilbermann, Israel; Almog, Joseph |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 884 - 887 |
| a | 10.609 ± 0.002 Å |
| b | 11.669 ± 0.002 Å |
| c | 14.319 ± 0.002 Å |
| α | 74.741 ± 0.002° |
| β | 70.932 ± 0.002° |
| γ | 89.095 ± 0.002° |
| Cell volume | 1611.5 ± 0.5 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.19 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183348 (current) | 2016-06-11 | cif/ hkl/ Adding structures of 2241709 via cif-deposit CGI script. |
2241709.cif 2241709.hkl |
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