Information card for entry 1573027

Structure parameters

• Formula: C33 H34 N2 O2
• Calculated formula: C33 H34 N2 O2
• SMILES: O=C(N(C(C(=O)NC(C)(C)C)c1ccccc1)c1c(cc(cc1C)C)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: 9.61 ± 0.0002 Å
• b: 9.7457 ± 0.0002 Å
• c: 15.681 ± 0.0003 Å
• α: 95.477 ± 0.001°
• β: 94.558 ± 0.001°
• γ: 109.67 ± 0.002°
• Cell volume: 1366.82 ± 0.05 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0397
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No