Information card for entry 4037997

Structure parameters

• Formula: C23 H22 I N O4 S
• Calculated formula: C23 H22 I N O4 S
• SMILES: Ic1ccc([C@]2(C(=O)OC)C3=CCCN(S(=O)(=O)c4ccc(cc4)C)C=C3C2)cc1
• Title of publication: Synthesis of 3-Azabicyclo[m.2.0] Ring Systems via Copper-Catalyzed Cascade Reaction of Diazo Compounds with 1,n-Allenynes.
• Authors of publication: He, Min; Chen, Nuan; Liu, Lala; Zhu, Yuqi; Li, Qing; Li, Hongguang; Lang, Ming; Wang, Jian; Peng, Shiyong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.5993 ± 0.0011 Å
• b: 10.1443 ± 0.0011 Å
• c: 22.025 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2144.8 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No