Information card for entry 4033938

Structure parameters

• Formula: C25 H21 N3
• Calculated formula: C25 H21 N3
• SMILES: n1c2c(cccc2)ccc1CN1c2n3c4ccccc4ccc3cc2CCC1
• 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: 5.5637 ± 0.0004 Å
• b: 16.8977 ± 0.0013 Å
• c: 19.6894 ± 0.0016 Å
• α: 90°
• β: 97.368 ± 0.004°
• γ: 90°
• Cell volume: 1835.8 ± 0.2 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: 0.0594
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No