Information card for entry 1557906

Structure parameters

• Formula: C31 H39 N3 O2
• Calculated formula: C31 H39 N3 O2
• SMILES: O=C(N(C(C)C)C(C)C)C12[C@@H]3C4([C@H]1[C@@H]1C2[C@H]3C41C(=O)N(C(C)C)C(C)C)c1nccc2ccccc12
• 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: 8.974 ± 0.0002 Å
• b: 11.737 ± 0.0003 Å
• c: 14.0121 ± 0.0003 Å
• α: 113.955 ± 0.002°
• β: 97.7538 ± 0.0017°
• γ: 91.349 ± 0.002°
• Cell volume: 1331.4 ± 0.06 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: 0.0402
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No