Information card for entry 1542267

Structure parameters

• Formula: C15 H11 N O4 S
• Calculated formula: C15 H11 N O4 S
• SMILES: S1(=O)(=O)Oc2c([C@@H]3N1[C@H]3C(=O)c1ccccc1)cccc2
• Title of publication: Stereoselective Synthesis of Fused Aziridines via One-Pot Sequential Decarboxylative Mannich Reaction and Oxidative C-H Amination of Cyclic Imines with β-Ketoacids.
• Authors of publication: Lai, Bo-Nan; Qiu, Jian-Feng; Zhang, Heng-Xia; Nie, Jing; Ma, Jun-An
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 520 - 523
• a: 6.9902 ± 0.0015 Å
• b: 10.327 ± 0.002 Å
• c: 18.799 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1357.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No