Information card for entry 1573026

Structure parameters

• Formula: C29 H34 N2 O2
• Calculated formula: C29 H34 N2 O2
• SMILES: O=C(NC(C)(C)C)C(N(c1c(cccc1)C(C)(C)C)C(=O)c1ccccc1)c1ccccc1
• Title of publication: A stereodivergent multicomponent approach for the synthesis of C-N atropisomeric peptide analogues.
• Authors of publication: Roper, Natalie J.; Campbell, Aaron D. G.; Waddell, Paul G.; Brown, Alistair K.; Ermanis, Kristaps; Armstrong, Roly J.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 16743 - 16751
• a: 14.1161 ± 0.0002 Å
• b: 12.9639 ± 0.0002 Å
• c: 14.5367 ± 0.0002 Å
• α: 90°
• β: 103.95 ± 0.001°
• γ: 90°
• Cell volume: 2581.75 ± 0.07 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0436
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No