Information card for entry 1504073

Structure parameters

• Formula: C13 H11 N O S
• Calculated formula: C13 H11 N O S
• SMILES: s1c(C[C@@H]2C(=O)Nc3ccccc23)ccc1
• Title of publication: Highly enantioselective and organocatalytic alpha-amination of 2-oxindoles.
• Authors of publication: Cheng, Liang; Liu, Li; Wang, Dong; Chen, Yong-Jun
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 3874 - 3877
• a: 5.8503 ± 0.0012 Å
• b: 8.4929 ± 0.0017 Å
• c: 10.957 ± 0.002 Å
• α: 90°
• β: 95.88 ± 0.03°
• γ: 90°
• Cell volume: 541.55 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No