Information card for entry 7226980

Structure parameters

• Formula: C27 H29 N O3 S
• Calculated formula: C27 H29 N O3 S
• SMILES: S1[C@@]2(CC(=O)CCC2)C[C@@H](c2c3ccccc3n(c12)C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Remote Stereocontrolled Asymmetric 1,6-Addition/1,4-Addition Cascade Reactions between Cyclic Dienones and 2-Indolinethiones
• Authors of publication: Sun, Xiaohua; Fei, Jie; Zou, Chuncheng; Lu, Min; Ye, Jinxing
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.477 ± 0.005 Å
• b: 19.264 ± 0.008 Å
• c: 21.97 ± 0.009 Å
• α: 90°
• β: 90.732 ± 0.005°
• γ: 90°
• Cell volume: 4857 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0839
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No