Information card for entry 7150401

Structure parameters

• Formula: C31 H45 N3 O3
• Calculated formula: C31 H45 N3 O3
• SMILES: O1[C@@H](N([C@H]([C@H]1c1ccccc1)C)C)c1c(c(ccc1)C(=O)N(C(C)C)C(C)C)C(=O)N(C(C)C)C(C)C
• Title of publication: Conformational preference in aromatic amides bearing chiral ortho substituents: its origin and application to relayed stereocontrol.
• Authors of publication: Betson, Mark S.; Clayden, Jonathan; Helliwell, Madeleine; Johnson, Paul; Lai, Lai Wah; Pink, Jennifer H.; Stimson, Christopher C.; Vassiliou, Neoclis; Westlund, Neil; Yasin, Samreen A.; Youssef, Latifa H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 424 - 443
• a: 10.547 ± 0.008 Å
• b: 12.605 ± 0.005 Å
• c: 12.023 ± 0.004 Å
• α: 90°
• β: 96.44 ± 0.04°
• γ: 90°
• Cell volume: 1588.3 ± 1.5 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No