Information card for entry 4036702

Structure parameters

• Formula: C18 H15 N3 O2
• Calculated formula: C18 H15 N3 O2
• SMILES: c12n3c(nc2cccc1)c1ccccc1c(N)c3C(=O)OCC
• 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: 11.2549 ± 0.0009 Å
• b: 21.3447 ± 0.0017 Å
• c: 7.1406 ± 0.0006 Å
• α: 90°
• β: 102.257 ± 0.0012°
• γ: 90°
• Cell volume: 1676.3 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No