Information card for entry 1513232

Structure parameters

• Formula: C13 H10 I N O3
• Calculated formula: C13 H10 I N O3
• SMILES: C1(=O)[C@@]2(c3cc(ccc3N1C)I)CC(=C)C(=O)O2
• Title of publication: Construction of Spiro-Fused 2-Oxindole/α-Methylene- γ-Butyrolactone Systems with Extremely High Enantioselectivity via Indium-Catalyzed Amide Allylation of N-Methyl Isatin.
• Authors of publication: Murata, Yusuke; Takahashi, Masaki; Yagishita, Fumitoshi; Sakamoto, Masami; Sengoku, Tetsuya; Yoda, Hidemi
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 6182 - 6185
• a: 20.2766 ± 0.001 Å
• b: 11.0112 ± 0.0006 Å
• c: 13.5295 ± 0.0006 Å
• α: 90°
• β: 123.314 ± 0.002°
• γ: 90°
• Cell volume: 2524.3 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No