Information card for entry 1573763

Structure parameters

• Chemical name: N-(4-(benzyl(methyl)amino)butan-2-yl)-N-(2-(tert-butyl)phenyl)benzamide
• Formula: C29 H36 N2 O
• Calculated formula: C29 H36 N2 O
• SMILES: N([C@H](CCN(Cc1ccccc1)C)C)(C(=O)c1ccccc1)c1ccccc1C(C)(C)C
• 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: 8.7877 ± 0.0001 Å
• b: 13.2804 ± 0.0002 Å
• c: 10.4903 ± 0.0001 Å
• α: 90°
• β: 93.628 ± 0.001°
• γ: 90°
• Cell volume: 1221.81 ± 0.03 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 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: 0.0262
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No