Information card for entry 4035869

Structure parameters

• Common name: D3-trishomocubane
• Chemical name: rearranged cage ketone
• Formula: C28 H26 O
• Calculated formula: C28 H26 O
• SMILES: O=C1[C@H]2[C@@H]3[C@H]4[C@@H]5[C@H]([C@@H]2C4)[C@@]21C[C@@]1(CC[C@]32[C@]5(C1)c1ccccc1)c1ccccc1.O=C1[C@@H]2[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]2C4)[C@]21C[C@]1(CC[C@@]32[C@@]5(C1)c1ccccc1)c1ccccc1
• Title of publication: Molecular Acrobatics in Polycyclic Frames: Synthesis of Functionalized D₃-Trishomocubanes via the Rearrangement Approach.
• Authors of publication: Kotha, Sambasivarao; Cheekatla, Subba Rao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6315 - 6324
• a: 21.4018 ± 0.0011 Å
• b: 9.5715 ± 0.0004 Å
• c: 19.6398 ± 0.001 Å
• α: 90°
• β: 110.448 ± 0.006°
• γ: 90°
• Cell volume: 3769.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No