Information card for entry 4024513

Structure parameters

• Formula: C32 H28 O2
• Calculated formula: C32 H28 O2
• SMILES: O1[C@]23(c4ccccc4)[C@@H]4[C@@H](C(=O)c5ccccc5)[C@@H]5[C@H]2[C@H]13[C@H]4[C@@H]1[C@H]5[C@@H]2[C@H]1C1C=C[C@H]3C2[C@H]3C=C1.O1[C@@]23(c4ccccc4)[C@H]4[C@H](C(=O)c5ccccc5)[C@H]5[C@@H]2[C@@H]13[C@@H]4[C@H]1[C@@H]5[C@H]2[C@@H]1C1C=C[C@@H]3C2[C@@H]3C=C1
• 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: 6.7012 ± 0.0004 Å
• b: 10.9484 ± 0.0006 Å
• c: 16.1361 ± 0.0009 Å
• α: 106.685 ± 0.001°
• β: 91.706 ± 0.001°
• γ: 91.06 ± 0.002°
• Cell volume: 1133.07 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No