Information card for entry 4027159

Structure parameters

• Formula: C21 H23 N3 O4
• Calculated formula: C21 H23 N3 O4
• SMILES: N1[C@@]([C@@H]2[C@H]([C@@H]1c1ccc[nH]1)C(=O)N(C2=O)c1ccccc1)(C(C)C)C(=O)OC
• Title of publication: Au-Catalyzed Asymmetric Formal [3 + 2] Cycloaddition of Isocyanoacetates with Maleimides
• Authors of publication: Silvia Padilla; Javier Adrio; Juan C. Carretero
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4161 - 4166
• a: 8.992 ± 0.009 Å
• b: 12.614 ± 0.012 Å
• c: 17.079 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1937 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1337
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No