Information card for entry 1573762

Structure parameters

• Chemical name: N-(2-(tert-butyl)phenyl)-N-(1-phenyl-2-(pyridin-2-yl)ethyl)benzamide
• Formula: C30 H30 N2 O
• Calculated formula: C30 H30 N2 O
• SMILES: c1cccc(CC(c2ccccc2)N(C(=O)c2ccccc2)c2c(cccc2)C(C)(C)C)n1
• Title of publication: Stereoselective synthesis of atropisomeric amides enabled by intramolecular acyl transfer.
• Authors of publication: Wootton, Jack M.; Roper, Natalie J.; Morris, Catrin E.; Maguire, Victoria E.; Duff, Lee C.; Waddell, Paul G.; Whitwood, Adrian C.; Gammons, Richard J.; Miah, Afjal H.; Lynam, Jason M.; Armstrong, Roly J.; Unsworth, William P.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 3938 - 3945
• a: 11.85289 ± 0.00015 Å
• b: 23.3855 ± 0.0003 Å
• c: 8.96547 ± 0.0001 Å
• α: 90°
• β: 104.164 ± 0.0012°
• γ: 90°
• Cell volume: 2409.55 ± 0.05 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No