Information card for entry 1573031

Structure parameters

• Formula: C27 H29 I N2 O2
• Calculated formula: C27 H29 I N2 O2
• 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: 13.4362 ± 0.0002 Å
• b: 20.4573 ± 0.0003 Å
• c: 20.6327 ± 0.0003 Å
• α: 108.908 ± 0.001°
• β: 102.909 ± 0.001°
• γ: 97.883 ± 0.001°
• Cell volume: 5092.84 ± 0.14 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No