Information card for entry 4026801

Structure parameters

• Formula: C84 H83 Li N4 O4 Y
• Calculated formula: C84 H83 Li N4 O4 Y
• SMILES: [Y]123456789%10([C]%11(=[C]1(C=Cc1c%11cccc1)N7Cc1ccccc1)[C]12=[C]3(C=Cc2c1cccc2)N%10Cc1ccccc1)[C]1(=[C]4(c2ccccc2C=C1)[C]15c2c(C=C[C]6=1N9Cc1ccccc1)cccc2)N8Cc1ccccc1.[O]1(CCCC1)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Catalytic, Enantioselective Intramolecular Hydroamination of Primary Amines Tethered to Di- and Trisubstituted Alkenes
• Authors of publication: Yulia Chapurina; Houssein Ibrahim; Régis Guillot; Emilie Kolodziej; Jacqueline Collin; Alexander Trifonov; Emmanuelle Schulz; Jérôme Hannedouche
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 10163 - 10172
• a: 10.3717 ± 0.0008 Å
• b: 26.868 ± 0.003 Å
• c: 12.3492 ± 0.0012 Å
• α: 90°
• β: 90.89 ± 0.002°
• γ: 90°
• Cell volume: 3440.9 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No