Information card for entry 4033489

Structure parameters

• Formula: C22 H16 N4 O3
• Calculated formula: C22 H16 N4 O3
• SMILES: O=C(N1[C@@H]2[C@@](N(=O)=O)([C@H](CC2(C#N)C#N)C=C)c2ccccc12)c1ccccc1
• Title of publication: Catalytic Asymmetric Dearomative [3 + 2] Cycloaddition of Electron-Deficient Indoles with All-Carbon 1,3-Dipoles.
• Authors of publication: Sun, Meng; Zhu, Zi-Qi; Gu, Ling; Wan, Xiao; Mei, Guang-Jian; Shi, Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2341 - 2348
• a: 14.8423 ± 0.0007 Å
• b: 6.5103 ± 0.0005 Å
• c: 19.3939 ± 0.0016 Å
• α: 90°
• β: 94.557 ± 0.005°
• γ: 90°
• Cell volume: 1868.1 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No