Information card for entry 4117350

Structure parameters

• Formula: C21 H24 O3 S
• Calculated formula: C21 H24 O3 S
• SMILES: S([C@@H]1[C@H](C(=O)C=CC([C@H]2OC(=O)C(=C2)CC1)(C)C)C)c1ccccc1
• Title of publication: Thionium Ion Initiated Medium-Sized Ring Formation: The Total Synthesis of Asteriscunolide D
• Authors of publication: Barry M. Trost; Aaron C. Burns; Mark J. Bartlett; Thomas Tautz; Andrew H. Weiss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1474 - 1477
• a: 5.8691 ± 0.0002 Å
• b: 11.2351 ± 0.0004 Å
• c: 14.3074 ± 0.0005 Å
• α: 90°
• β: 97.202 ± 0.002°
• γ: 90°
• Cell volume: 935.99 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No