Information card for entry 7159593

Structure parameters

• Formula: C22 H33 N3 O2
• Calculated formula: C22 H33 N3 O2
• SMILES: O=C(NCc1ccccc1)C[C@H]1CN2[C@@H]3[C@H]1[C@@H](O)C[C@H]2CN(CC(C)C)C3.O=C(NCc1ccccc1)C[C@@H]1CN2[C@H]3[C@@H]1[C@H](O)C[C@@H]2CN(CC(C)C)C3
• Title of publication: Synthesis of the diazatricycloundecane scaffold <i>via</i> gold(I)-catalysed Conia-ene-type 5-<i>exo-dig</i> cyclization and stepwise substituent assembly for the construction of an sp³-rich compound library.
• Authors of publication: Doi, Tomoya; Umedera, Kohei; Miura, Kazuki; Morita, Taiki; Nakamura, Hiroyuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 43
• Pages of publication: 8716 - 8726
• a: 16.4271 ± 0.0003 Å
• b: 9.6289 ± 0.0002 Å
• c: 12.6774 ± 0.0002 Å
• α: 90°
• β: 96.421 ± 0.002°
• γ: 90°
• Cell volume: 1992.67 ± 0.06 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No