Information card for entry 7155120

Structure parameters

• Formula: C21 H20 N2 O5
• Calculated formula: C21 H20 N2 O5
• SMILES: c12ccccc1N(C(=O)[C@]12[C@@H](C(=O)OCC)N1C(=O)OCc1ccccc1)C.c12ccccc1N(C(=O)[C@@]12[C@H](C(=O)OCC)N1C(=O)OCc1ccccc1)C
• Title of publication: Base-catalyzed controllable reaction of 3-ylideneoxindoles with O-Boc hydroxycarbamates for the synthesis of amidoacrylates and spiroaziridine oxindoles.
• Authors of publication: Liu, Yi-Yin; Duan, Shu-Wen; Zhang, Rui; Liu, Yun-Hang; Chen, Jia-Rong; Xiao, Wen-Jing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5224 - 5228
• a: 9.4039 ± 0.001 Å
• b: 17.681 ± 0.002 Å
• c: 12.434 ± 0.0014 Å
• α: 90°
• β: 110.481 ± 0.002°
• γ: 90°
• Cell volume: 1936.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1164
• 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