Information card for entry 8102821

Structure parameters

• Chemical name: 3,4-Diacetyl-15,21-dioxatetracyclo[23.4.0.02,7.06,11]nonacosa- 1(29),2,4,6,8,10,25,27-octaene-14,22-dione solvate hydrate
• Formula: C31 H36 O8
• Calculated formula: C31 H32 O6
• Title of publication: Crystal structure of 3,4-diacetyl-15,21-dioxatetracyclo[23.4.0.02,7.06,11]nonacosa-1(29),2,4,6,8,10,25,27-octaene-14,22-dione — water (1:2), C31H32O6 · 2H2O
• Authors of publication: Pablo Wessig; Annika Matthes; Uwe Schilde
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 744
• a: 12.9563 ± 0.0012 Å
• b: 15.054 ± 0.0018 Å
• c: 15.4461 ± 0.0015 Å
• α: 90°
• β: 105.12 ± 0.007°
• γ: 90°
• Cell volume: 2908.4 ± 0.5 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No