Information card for entry 1552106

Structure parameters

• 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 ų
• 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