Information card for entry 4038000

Structure parameters

• Formula: C29 H27 N O4 S
• Calculated formula: C29 H27 N O4 S
• SMILES: S(=O)(=O)(N1[C@@H](CC=C2[C@](C(=O)OC)(c3ccccc3)CC2=C1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](CC=C2[C@@](C(=O)OC)(c3ccccc3)CC2=C1)c1ccccc1)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: 12.7601 ± 0.0015 Å
• b: 10.8088 ± 0.0013 Å
• c: 17.5412 ± 0.0018 Å
• α: 90°
• β: 90.12 ± 0.004°
• γ: 90°
• Cell volume: 2419.3 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No