Information card for entry 4029841

Structure parameters

• Formula: C19 H13 N5 O2
• Calculated formula: C19 H13 N5 O2
• SMILES: C1(=O)[C@@H]([C@H](C(=O)N1C)c1c(cc(c(c1)C#N)C#N)C#N)c1cccn1C.C1(=O)[C@H]([C@@H](C(=O)N1C)c1c(cc(c(c1)C#N)C#N)C#N)c1cccn1C
• 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: 22.6533 ± 0.0016 Å
• b: 22.6533 ± 0.0016 Å
• c: 7.243 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3716.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No