Information card for entry 4038001

Structure parameters

• Formula: C25 H21 Br N2 O3
• Calculated formula: C25 H21 Br N2 O3
• SMILES: Brc1ccc([C@@H]2[C@@H](/C(=N/O)c3ccccc3)O[C@@]3(C2)C(=O)N(c2c3cccc2)C)cc1
• Title of publication: Catalytic Asymmetric Synthesis of Tetrahydrofuran Spirooxindoles via Dinuclear Zinc Catalyst.
• Authors of publication: Guo, Ya-Jun; Guo, Xin; Kong, De-Zhi; Lu, Huijie; Liu, Lantao; Hua, Yuan-Zhao; Wang, Min-Can
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.7361 ± 0.0003 Å
• b: 9.4099 ± 0.0003 Å
• c: 12.0507 ± 0.0004 Å
• α: 90°
• β: 114.088 ± 0.004°
• γ: 90°
• Cell volume: 1111.42 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No