Information card for entry 4029842

Structure parameters

• Formula: C23 H18 N4
• Calculated formula: C23 H18 N4
• SMILES: c1(c(cc(c(c1)C(c1ccccc1)(Cc1cccn1C)C)C#N)C#N)C#N
• Title of publication: A three-component reaction by photoinduced electron transfer mechanism with N-protected pyrroles as neutral carbon nucleophiles.
• Authors of publication: Tang, Jian; Yue, Jia-Jun; Tao, Fei-Fei; Grampp, Guenter; Wang, Bing-Xiang; Li, Fang; Liang, Xue-Zheng; Shen, Yong-Miao; Xu, Jian-Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 16
• Pages of publication: 7572 - 7582
• a: 7.943 ± 0.002 Å
• b: 10.527 ± 0.003 Å
• c: 11.702 ± 0.004 Å
• α: 84.179 ± 0.004°
• β: 86.21 ± 0.004°
• γ: 79.569 ± 0.004°
• Cell volume: 956.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1043
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No