Information card for entry 1557904

Structure parameters

• Formula: C31 H42 N2 O4
• Calculated formula: C31 H42 N2 O4
• SMILES: O=C(OCC)c1ccc(cc1)C12C3([C@@H]4[C@H]1C1(C4[C@@H]3[C@@H]21)C(=O)N(C(C)C)C(C)C)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: 12.9747 ± 0.0002 Å
• b: 12.3749 ± 0.0002 Å
• c: 17.7595 ± 0.0003 Å
• α: 90°
• β: 101.948 ± 0.0017°
• γ: 90°
• Cell volume: 2789.71 ± 0.08 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: 0.0374
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No