Information card for entry 7154758

Structure parameters

• Common name: [3+2] product
• Chemical name: compound 8
• Formula: C21 H27 Cl O2
• Calculated formula: C21 H27 Cl O2
• SMILES: ClC1=C2O[C@]([C@@H]3[C@@]2(C=CC1=O)CC(=C(C)C)C3)(C)CCC=C(C)C.ClC1=C2O[C@@]([C@H]3[C@]2(C=CC1=O)CC(=C(C)C)C3)(C)CCC=C(C)C
• Title of publication: Total synthesis and preliminary SAR study of (±)-merochlorins A and B.
• Authors of publication: Yang, Hongzhi; Liu, Xue; Li, Qingong; Li, Longbo; Zhang, Jing-Ren; Tang, Yefeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 198 - 205
• a: 9.418 ± 0.002 Å
• b: 10.301 ± 0.003 Å
• c: 10.919 ± 0.003 Å
• α: 75.398 ± 0.015°
• β: 77.071 ± 0.016°
• γ: 72.538 ± 0.015°
• Cell volume: 965.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No