Information card for entry 7225233

Structure parameters

• Formula: C36 H28 N2 O
• Calculated formula: C36 H28 N2 O
• SMILES: O=C(c1c(cn(c1c1ccccc1)c1nc(cc(c1C)c1ccccc1)c1ccccc1)C)c1ccccc1
• Title of publication: Base-Mediated Regiospecific Cascade Synthesis of N-(2-Pyridyl)pyrroles from N-Propargylic β-Enaminones
• Authors of publication: Shen, Jinhai; Yang, Xifa; Wang, Fuyuan; Wang, Yue; Cheng, Guolin; Cui, Xiuling
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.4141 ± 0.0009 Å
• b: 11.6808 ± 0.0012 Å
• c: 14.226 ± 0.0011 Å
• α: 104.808 ± 0.008°
• β: 91.834 ± 0.007°
• γ: 113.724 ± 0.009°
• Cell volume: 1368.4 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No