Information card for entry 4108125

Structure parameters

• Formula: C17 H17 N O3 S
• Calculated formula: C17 H17 N O3 S
• SMILES: c1ccccc1[C@@H]1N([C@H]2[C@H](Cc3ccccc23)O1)S(=O)(=O)C
• Title of publication: Bioinspired Polyene Cyclization Promoted by Intermolecular Chiral Acetal-SnCl4 or Chiral N-Acetal-TiCl4: Investigation of the Mechanism and Identification of the Key Intermediates
• Authors of publication: Yu-Jun Zhao; Teck-Peng Loh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 10024 - 10029
• a: 7.8528 ± 0.0004 Å
• b: 8.0068 ± 0.0004 Å
• c: 24.7105 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1553.69 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No