Information card for entry 4037998

Structure parameters

• Formula: C24 H25 N O4 S
• Calculated formula: C24 H25 N O4 S
• SMILES: S(=O)(=O)(N1C=C2C(=CCC1)[C@@](C(=O)OC)(c1ccccc1)[C@H]2C)c1ccc(cc1)C.S(=O)(=O)(N1C=C2C(=CCC1)[C@](C(=O)OC)(c1ccccc1)[C@@H]2C)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: 9.4393 ± 0.0012 Å
• b: 10.9809 ± 0.0017 Å
• c: 12.203 ± 0.0012 Å
• α: 64.618 ± 0.012°
• β: 82.621 ± 0.009°
• γ: 67.246 ± 0.013°
• Cell volume: 1052.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No