Information card for entry 1571810

Structure parameters

• Formula: C37 H57 N5 O2 Zr
• Calculated formula: C37 H57 N5 O2 Zr
• SMILES: [Zr]123456(OC(=[N]2CC(C[N]3=C(O1)N(C(C)C)C(C)C)(C)C)N(C(C)C)C(C)C)N(c1ccccc1)C(c1ccccc1)C[CH]5=[C]6(C4)C
• Title of publication: Understanding mechanism driven regioselectivity in zirconium-catalysed hydroaminoalkylation: homoallylic amines from conjugated dienes.
• Authors of publication: Nuñez Bahena, Erick; Hosseini, Kimia; Curto, Sheila Galván; Schafer, Laurel L.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10571 - 10576
• a: 10.4694 ± 0.0007 Å
• b: 13.7275 ± 0.001 Å
• c: 14.5277 ± 0.0011 Å
• α: 96.63 ± 0.002°
• β: 103.052 ± 0.002°
• γ: 109.933 ± 0.002°
• Cell volume: 1869.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No