Information card for entry 1573029

Structure parameters

• Formula: C29 H27 Br N2 O2
• Calculated formula: C29 H27 Br 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: 21.3491 ± 0.0003 Å
• b: 9.9395 ± 0.0001 Å
• c: 22.8671 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4852.38 ± 0.11 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No