Information card for entry 7150400

Structure parameters

• Formula: C21 H27 N O2
• Calculated formula: C21 H27 N O2
• SMILES: O=C(N(C(C)C)C(C)C)c1c(cccc1)C(O)(c1ccccc1)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: 7.332 ± 0.0014 Å
• b: 8.9703 ± 0.0018 Å
• c: 14.588 ± 0.003 Å
• α: 73.464 ± 0.004°
• β: 84.582 ± 0.003°
• γ: 77.268 ± 0.003°
• Cell volume: 896.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No