Information card for entry 7225952

Structure parameters

• Formula: C20 H19 N O
• Calculated formula: C20 H19 N O
• SMILES: O=C(c1ccccc1)c1c(n(cc1C)Cc1ccccc1)C
• Title of publication: Base-promoted intramolecular cyclization of N-alkyl, N-propargylic β-enaminones for the synthesis of polysubstituted pyrroles
• Authors of publication: Hu, Fangzhong; Yang, Xiaobing; Wang, Yang; Kan, Xiaoli; Yang, Chi Ming; Liu, Jiahui; Liu, Pei; Zhang, qichun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.4198 ± 0.0017 Å
• b: 9.673 ± 0.0019 Å
• c: 11.146 ± 0.002 Å
• α: 113.95 ± 0.03°
• β: 96.34 ± 0.03°
• γ: 106 ± 0.03°
• Cell volume: 771.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0539
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No