Information card for entry 4125868

Structure parameters

• Formula: C25 H41 I N2 O4
• Calculated formula: C25 H41 I N2 O4
• SMILES: c1(c(cc(cc1O[C@@H](C(=O)N(C(C)C)C(C)C)C)C)O[C@@H](C(=O)N(C(C)C)C(C)C)C)I
• Title of publication: Catalytic Asymmetric Diamination of Styrenes.
• Authors of publication: Muñiz, Kilian; Barreiro, Laura; Romero, R Martín; Martínez, Claudio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 12
• Pages of publication: 4354 - 4357
• a: 8.4867 ± 0.0006 Å
• b: 42.907 ± 0.003 Å
• c: 8.6105 ± 0.0006 Å
• α: 90°
• β: 118.846 ± 0.001°
• γ: 90°
• Cell volume: 2746.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No