Information card for entry 4024512

Structure parameters

• Common name: 2:1 cot adduct with dibenzoylethene
• Chemical name: trans-17,18-dibenzoyl-anti,anti-hexacyclo[8.3.3.2(4,7).0(2,9).0(3,8).0(13,14)] octadeca-5,11,15-triene
• Formula: C32 H28 O2
• Calculated formula: C32 H28 O2
• Title of publication: Effect of Intramolecular Paternò-Büchi Reaction on the Thermodynamics and Kinetics of Nearly Degenerate [3,3]-Sigmatropic Shift in Fluxional Polycycles
• Authors of publication: Roman A. Valiulin; Donald G. Dressen; Jennifer R. Riggs; Faven M. Habte; Andrei G. Kutateladze
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3484 - 3490
• a: 15.99 ± 0.04 Å
• b: 13.39 ± 0.017 Å
• c: 11.462 ± 0.015 Å
• α: 90°
• β: 102.28 ± 0.07°
• γ: 90°
• Cell volume: 2398 ± 7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No