Information card for entry 1557905

Structure parameters

• Formula: C32 H40 N2 O2
• Calculated formula: C32 H40 N2 O2
• SMILES: O=C(N(C(C)C)C(C)C)C12[C@H]3C4[C@@H]1[C@@H]1C4([C@H]3C21c1cc2ccccc2cc1)C(=O)N(C(C)C)C(C)C
• Title of publication: Programmable synthesis of multiply arylated cubanes through C‒H metalation and arylation
• Authors of publication: Okude, Ryo; Mori, Genki; Yagi, Akiko; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 7672 - 7675
• a: 10.4974 ± 0.0004 Å
• b: 24.3 ± 0.0006 Å
• c: 11.3737 ± 0.0004 Å
• α: 90°
• β: 109.196 ± 0.004°
• γ: 90°
• Cell volume: 2739.97 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No