Information card for entry 4033939

Structure parameters

• Formula: C35 H27 N5
• Calculated formula: C35 H27 N5
• SMILES: N1(Cc2nc3c(nc2c2ccccc2)cccc3)c2c(cc3n2c2c(nc3c3ccccc3)cccc2)CCC1
• 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: 9.4459 ± 0.0005 Å
• b: 11.1306 ± 0.0007 Å
• c: 13.0768 ± 0.0009 Å
• α: 98.277 ± 0.003°
• β: 90.181 ± 0.003°
• γ: 106.478 ± 0.003°
• Cell volume: 1303.27 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0514
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No