Information card for entry 4029838

Structure parameters

• Formula: C26 H22 N4 O2
• Calculated formula: C26 H22 N4 O2
• SMILES: C(Cc1cccn1C(=O)OC(C)(C)C)(c1c(cc(c(c1)C#N)C#N)C#N)c1ccccc1
• 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: 9.5546 ± 0.0012 Å
• b: 10.2791 ± 0.0013 Å
• c: 12.0432 ± 0.0015 Å
• α: 98.98 ± 0.002°
• β: 98.018 ± 0.002°
• γ: 92.406 ± 0.002°
• Cell volume: 1154.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0904
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No