Information card for entry 1564723

Structure parameters

• Formula: C21 H28 N2 O3
• Calculated formula: C21 H28 N2 O3
• SMILES: [C@]12(C(=O)c3ccccc3N2)CCN([C@@H]2CCCC[C@@H]12)C(=O)OC(C)(C)C.[C@@]12(C(=O)c3ccccc3N2)CCN([C@H]2CCCC[C@H]12)C(=O)OC(C)(C)C
• Title of publication: A General Approach to 2,2-Disubstituted Indoxyls: Total Synthesis of Brevianamide A and Trigonoliimine C
• Authors of publication: Xu, Fan; Smith, Myles W.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.3895 ± 0.0013 Å
• b: 20.671 ± 0.002 Å
• c: 16.3407 ± 0.0018 Å
• α: 90°
• β: 93.38 ± 0.006°
• γ: 90°
• Cell volume: 3840.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No