Information card for entry 7159270

Structure parameters

• Formula: C32 H33 Br N2 O3 S
• Calculated formula: C32 H33 Br N2 O3 S
• SMILES: Brc1ccc(cc1)N([C@H](C(=C)CN(Cc1ccccc1)Cc1ccccc1)OC)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Catalytic aminomethylative etherification of <i>N</i>-allenamides with <i>N</i>,<i>O</i>-acetals enabled by Lewis/Brønsted acid catalysis.
• Authors of publication: Zhang, Tao; Ji, Danqing; Sun, Jiangtao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3340 - 3344
• a: 9.6485 ± 0.0003 Å
• b: 13.5819 ± 0.0004 Å
• c: 22.0979 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2895.82 ± 0.15 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No