Information card for entry 4037701

Structure parameters

• Formula: C24 H21 N3 O3
• Calculated formula: C24 H21 N3 O3
• SMILES: N1(CN(C=C(C1)C(=O)c1ccc(N(=O)=O)cc1)Cc1ccccc1)c1ccccc1
• Title of publication: One-pot Methylenation-Cyclization Employing Two Molecules of CO2 with Arylamines and Enaminones.
• Authors of publication: Zhao, Yulei; Liu, Xu; Zheng, Lijun; Du, Yulan; Shi, Xinrui; Liu, Yunlin; Yan, Zhengquan; You, Jinmao; Jiang, Yuan-Ye
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.3991 ± 0.0006 Å
• b: 8.9 ± 0.0007 Å
• c: 14.7773 ± 0.0012 Å
• α: 100.999 ± 0.002°
• β: 98.098 ± 0.002°
• γ: 106.921 ± 0.003°
• Cell volume: 1014.46 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0845
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No