Information card for entry 4027158

Structure parameters

• Formula: C22 H20 N2 O4 S
• Calculated formula: C22 H20 N2 O4 S
• SMILES: [C@@]1([C@@H]2[C@H](C=N1)C(=O)N(C2=O)c1ccccc1)(CSCc1ccccc1)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: 12.9522 ± 0.0005 Å
• b: 5.9178 ± 0.0002 Å
• c: 14.1782 ± 0.0005 Å
• α: 90°
• β: 115.842 ± 0.002°
• γ: 90°
• Cell volume: 978.06 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No