Information card for entry 4024794

Structure parameters

• Formula: C28 H24 O3 S
• Calculated formula: C28 H24 O3 S
• SMILES: S(C1=C(C(=O)C[C@H]([C@H]1C(=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1)CC.S(C1=C(C(=O)C[C@@H]([C@@H]1C(=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1)CC
• Title of publication: Direct Synthesis of Highly Substituted 2-Cyclohexenones and Sterically Hindered Benzophenones Based on a [5C + 1C] Annulation
• Authors of publication: Zhenqian Fu; Mang Wang; Ying Dong; Jun Liu; Qun Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6105 - 6110
• a: 13.159 ± 0.002 Å
• b: 14.135 ± 0.002 Å
• c: 13.883 ± 0.003 Å
• α: 90°
• β: 116.723 ± 0.003°
• γ: 90°
• Cell volume: 2306.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No