Information card for entry 4036701

Structure parameters

• Formula: C14 H11 N3
• Calculated formula: C14 H11 N3
• SMILES: C(#N)c1ccccc1/C=N/c1ccccc1N
• Title of publication: One-Pot Synthesis of Benzo[4,5]imidazo[2,1-a]isoquinolines and Isoquinolino[3,4-b]quinoxalines via Tandem Cyclization Strategies.
• Authors of publication: Bagdasarian, Alex L.; Nguyen, Huy H.; Palazzo, Teresa A.; Fettinger, James C.; Haddadin, Makhluf J.; Kurth, Mark J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3924 - 3928
• a: 6.3341 ± 0.0005 Å
• b: 12.6687 ± 0.0011 Å
• c: 14.0857 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1130.3 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No