Information card for entry 4108123

Structure parameters

• Formula: C22 H21 N O3 S
• Calculated formula: C22 H21 N O3 S
• 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: 10.1814 ± 0.0003 Å
• b: 10.5773 ± 0.0004 Å
• c: 10.8061 ± 0.0003 Å
• α: 82.344 ± 0.002°
• β: 70.265 ± 0.001°
• γ: 61.284 ± 0.002°
• Cell volume: 960.06 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No