Information card for entry 4102858

Structure parameters

• Formula: C19 H18 N2 O
• Calculated formula: C19 H18 N2 O
• SMILES: O1CCN(C2c3c(C(=Cc4ccccc4)N=2)cccc3)CC1
• Title of publication: Atom-Economical Synthesis of N-Heterocycles via Cascade Inter-/Intramolecular C-N Bond-Forming Reactions Catalyzed by Ti Amides
• Authors of publication: Hao Shen; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11473 - 11480
• a: 10.187 ± 0.005 Å
• b: 15.423 ± 0.008 Å
• c: 9.57 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1503.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No