Information card for entry 7107705

Structure parameters

• Formula: C15 H17 N O4 S
• Calculated formula: C15 H17 N O4 S
• SMILES: c12c(cccc1)[C@]1(C(=O)N2C)[C@@H](O)CS[C@@H]1C(=O)OCC
• Title of publication: An organocatalytic Michael-aldol cascade: formal [3+2] annulation to construct enantioenriched spirocyclic oxindole derivatives
• Authors of publication: Shu-Wen Duan; Yang Li; Yi-Yin Liu; You-Quan Zou; De-Qing Shi; Wen-Jing Xiao
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5160
• a: 9.6237 ± 0.0006 Å
• b: 11.9478 ± 0.0007 Å
• c: 12.4395 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1430.32 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0297
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No