Information card for entry 1508849

Structure parameters

• Formula: C29 H31 N3 O3 S
• Calculated formula: C29 H31 N3 O3 S
• SMILES: s1c(/C2=N/N([C@@]3(C(=O)N(c4c3cccc4)C(=O)OC(C)(C)C)[C@@H]2C(C)(C)C)c2ccccc2)ccc1
• Title of publication: Asymmetric catalytic 1,3-dipolar cycloaddition reaction of nitrile imines for the synthesis of chiral spiro-pyrazoline-oxindoles.
• Authors of publication: Wang, Gang; Liu, Xiaohua; Huang, Tianyu; Kuang, Yulong; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 76 - 79
• a: 9.0374 ± 0.0003 Å
• b: 15.0633 ± 0.0006 Å
• c: 19.6158 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2670.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No