Information card for entry 4108121

Structure parameters

• Formula: C33 H41 N O3 S
• Calculated formula: C33 H41 N O3 S
• SMILES: c12ccccc1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)[C@H](c1ccccc1)OCCNS(=O)(=O)c1ccc(C)cc1.c12ccccc1CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)[C@@H](c1ccccc1)OCCNS(=O)(=O)c1ccc(C)cc1
• 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: 19.423 ± 0.002 Å
• b: 10.0634 ± 0.0013 Å
• c: 30.456 ± 0.004 Å
• α: 90°
• β: 94.994 ± 0.004°
• γ: 90°
• Cell volume: 5930.4 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1287
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No