Information card for entry 1557902

Structure parameters

• Formula: C34 H42 N2 O2
• Calculated formula: C34 H42 N2 O2
• SMILES: O=C(N(C(C)C)C(C)C)C12C3([C@H]4[C@@H]1C1[C@@H]2[C@@H]3C41C(=O)N(C(C)C)C(C)C)c1ccc(cc1)c1ccccc1.O=C(N(C(C)C)C(C)C)C12C3([C@@H]4[C@H]1C1[C@H]2[C@H]3C41C(=O)N(C(C)C)C(C)C)c1ccc(cc1)c1ccccc1
• 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: 13.5226 ± 0.0005 Å
• b: 14.169 ± 0.0005 Å
• c: 17.1029 ± 0.0005 Å
• α: 103.45 ± 0.003°
• β: 107.34 ± 0.003°
• γ: 103.234 ± 0.003°
• Cell volume: 2881 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No