Information card for entry 4029840

Structure parameters

• Formula: C27 H21 N3
• Calculated formula: C27 H21 N3
• SMILES: c1cccc2[C@@](CC[C@](c12)(c1ccccc1)C)(c1c(cc(c(c1)C#N)C#N)C#N)C.c1cccc2[C@](CC[C@@](c12)(c1ccccc1)C)(c1c(cc(c(c1)C#N)C#N)C#N)C
• 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: 9.0828 ± 0.0013 Å
• b: 8.2753 ± 0.0012 Å
• c: 28.513 ± 0.004 Å
• α: 90°
• β: 97.494 ± 0.003°
• γ: 90°
• Cell volume: 2124.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No