Information card for entry 4108120

Structure parameters

• Formula: C24 H28 O
• Calculated formula: C24 H28 O
• SMILES: c12ccccc1CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)C(=O)c1ccccc1.c12ccccc1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)C(=O)c1ccccc1
• 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: 10.8466 ± 0.0004 Å
• b: 14.5211 ± 0.0005 Å
• c: 12.6067 ± 0.0004 Å
• α: 90°
• β: 109.175 ± 0.002°
• γ: 90°
• Cell volume: 1875.45 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No