Information card for entry 4033940

Structure parameters

• Formula: C39 H35 N5
• Calculated formula: C39 H35 N5
• SMILES: n12c(c(nc3cc(c(cc23)C)C)c2ccccc2)cc2c1N(Cc1nc3cc(c(C)cc3nc1c1ccccc1)C)CCC2
• Title of publication: HOAc-Mediated Cyclocondensation of 2-Formylazaarenes and Cyclic Amines. Synthesis of Pyrrolo[1,2- a]azaarenes.
• Authors of publication: Chang, Meng-Yang; Wu, Yan-Shin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3638 - 3646
• a: 9.9444 ± 0.0005 Å
• b: 30.8977 ± 0.0016 Å
• c: 10.1941 ± 0.0005 Å
• α: 90°
• β: 103.583 ± 0.003°
• γ: 90°
• Cell volume: 3044.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No