Information card for entry 4029837

Structure parameters

• Formula: C25 H17 N3
• Calculated formula: C25 H17 N3
• SMILES: c1cccc2[C@@H](CC[C@H](c12)c1ccccc1)c1c(cc(c(c1)C#N)C#N)C#N.c1cccc2[C@H](CC[C@@H](c12)c1ccccc1)c1c(cc(c(c1)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: 22.249 ± 0.003 Å
• b: 9.242 ± 0.0014 Å
• c: 9.1181 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1874.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No