Information card for entry 1502965

Structure parameters

• Formula: C20 H19 N3
• Calculated formula: C20 H19 N3
• SMILES: n1c(c2ccccc2c2c3ccccc3c(nc12)N)CCCC
• Title of publication: Cascade cyclization to produce a series of fused, aromatic molecules.
• Authors of publication: Behof, William J.; Wang, Dongchuan; Niu, Weijun; Gorman, Christopher B.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2146 - 2148
• a: 11.2211 ± 0.0006 Å
• b: 11.8189 ± 0.0006 Å
• c: 13.4426 ± 0.0007 Å
• α: 110.193 ± 0.003°
• β: 110.006 ± 0.003°
• γ: 92.35 ± 0.003°
• Cell volume: 1546.43 ± 0.15 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No