Information card for entry 1547096

Structure parameters

• Formula: C21 H17 N3 O3
• Calculated formula: C21 H17 N3 O3
• SMILES: O(C(=O)CC1(c2nc3cc(ccc3c3c2c(N(C1=O)C)ccc3)C#N)C)C
• Title of publication: Photoredox Catalysis: Construction of Polyheterocycles via Alkoxycarbonylation/Addition/Cyclization Sequence.
• Authors of publication: Li, Xuanxuan; Fang, Xinxin; Zhuang, Shengyi; Liu, Ping; Sun, Peipei
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3580 - 3583
• a: 20.109 Å
• b: 20.109 Å
• c: 9.5683 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3869.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No