Information card for entry 7117276

Structure parameters

• Formula: C30 H34 N2 O2 S
• Calculated formula: C30 H34 N2 O2 S
• SMILES: S(=O)(=O)(N[C@@H](Cc1ccccc1)[C@H](N(CC=C)CC=C)/C=C/c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@H](Cc1ccccc1)[C@@H](N(CC=C)CC=C)/C=C/c1ccccc1)c1ccc(cc1)C
• Title of publication: Synthesis of enantioenriched 1,2-trans-diamines using the borono-Mannich reaction with N-protected alpha-amino aldehydes
• Authors of publication: Stephanie Norsikian; Margaux Beretta; Alexandre Cannillo; Amelie Martin; Pascal Retailleau; Jean-Marie Beau
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9991
• a: 11.426 ± 0.001 Å
• b: 16.485 ± 0.001 Å
• c: 15.147 ± 0.001 Å
• α: 90°
• β: 100.185 ± 0.002°
• γ: 90°
• Cell volume: 2808.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No