Information card for entry 4102859

Structure parameters

• Formula: C20 H20 N2
• Calculated formula: C20 H20 N2
• SMILES: n1c(N2CCCC2)cc2ccccc2c1Cc1ccccc1
• 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: 20.1718 ± 0.0006 Å
• b: 5.8933 ± 0.0002 Å
• c: 27.0472 ± 0.0008 Å
• α: 90°
• β: 100.746 ± 0.001°
• γ: 90°
• Cell volume: 3158.94 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1032
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No