Information card for entry 2241709

Structure parameters

• 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 ų
• 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