Information card for entry 4037999

Structure parameters

• Formula: C27 H29 N O4 S
• Calculated formula: C27 H29 N O4 S
• SMILES: S(=O)(=O)(N1C=C2C(=C[C@@H]3CCCC[C@@H]13)[C@](c1ccccc1)(C2)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(N1C=C2C(=C[C@H]3CCCC[C@H]13)[C@@](c1ccccc1)(C2)C(=O)OC)c1ccc(cc1)C
• 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: 14.5776 ± 0.0019 Å
• b: 11.6775 ± 0.001 Å
• c: 15.46 ± 0.002 Å
• α: 90°
• β: 114.996 ± 0.016°
• γ: 90°
• Cell volume: 2385.3 ± 0.6 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No