Information card for entry 4102857

Structure parameters

• Formula: C19 H18 N2
• Calculated formula: C19 H18 N2
• SMILES: N1/C(=C\c2ccccc2)c2ccccc2C=1N1CCCC1
• 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: 18.042 ± 0.003 Å
• b: 9.7546 ± 0.0014 Å
• c: 18.24 ± 0.003 Å
• α: 90°
• β: 113.561 ± 0.003°
• γ: 90°
• Cell volume: 2942.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No