Information card for entry 1513135

Structure parameters

• Formula: C32 H34 N4 O2 Ti
• Calculated formula: C32 H34 N4 O2 Ti
• SMILES: [Ti]12(Oc3c(ccc[n]13)c1ccccc1)(Oc1[n]2cccc1c1ccccc1)(N(C)C)N(C)C.c1ccccc1
• Title of publication: 2-Pyridonate Titanium Complexes for Chemoselectivity. Accessing Intramolecular Hydroaminoalkylation over Hydroamination
• Authors of publication: Chong, Eugene; Schafer, Laurel L.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 6002
• a: 16.2081 ± 0.0005 Å
• b: 13.8771 ± 0.0004 Å
• c: 25.5319 ± 0.0008 Å
• α: 90°
• β: 97.52 ± 0.002°
• γ: 90°
• Cell volume: 5693.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No