Information card for entry 1502434

Structure parameters

• Formula: C18 H20 N2 O7
• Calculated formula: C18 H20 N2 O7
• SMILES: O(C(=O)C1(N[C@H](C(=C1)C(=O)C)c1ccc(cc1)N(=O)=O)C(=O)OCC)CC
• Title of publication: The catalytic asymmetric 1,3-dipolar cycloaddition of ynones with azomethine ylides.
• Authors of publication: Shi, Feng; Luo, Shi-Wei; Tao, Zhong-Lin; He, Long; Yu, Jie; Tu, Shu-Jiang; Gong, Liu-Zhu
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4680 - 4683
• a: 8.857 ± 0.0001 Å
• b: 11.004 ± 0.0001 Å
• c: 19.2087 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1872.13 ± 0.03 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No