Information card for entry 1557907

Structure parameters

• Formula: C29 H37 N3 O2
• Calculated formula: C29 H37 N3 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)C#N
• 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: 16.4161 ± 0.0009 Å
• b: 12.4001 ± 0.0008 Å
• c: 25.3104 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5152.2 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No