Information card for entry 4035870

Structure parameters

• Formula: C16 H18 O2
• Calculated formula: C16 H18 O2
• SMILES: O=C1[C@]23C[C@]4(O[C@]53[C@@H]3[C@H]6C[C@H]([C@@H]2[C@H]6[C@H]5CC4)[C@H]13)C.O=C1[C@@]23C[C@@]4(O[C@@]53[C@H]3[C@@H]6C[C@@H]([C@H]2[C@@H]6[C@@H]5CC4)[C@@H]13)C
• 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: 7.3329 ± 0.0005 Å
• b: 11.999 ± 0.0008 Å
• c: 13.2043 ± 0.0009 Å
• α: 90°
• β: 97.019 ± 0.006°
• γ: 90°
• Cell volume: 1153.11 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No