Information card for entry 7154757

Structure parameters

• Common name: [3+2] + DA product
• Chemical name: compound 18
• Formula: C26 H33 Cl O4
• Calculated formula: C26 H33 Cl O4
• SMILES: C12=C(C(=O)[C@@H]3C(=CC(=O)C[C@@H]3[C@]31CC(=C(C)C)C[C@H]3[C@@](CCC=C(C)C)(C)O2)OC)Cl.C12=C(C(=O)[C@H]3C(=CC(=O)C[C@H]3[C@@]31CC(=C(C)C)C[C@@H]3[C@](CCC=C(C)C)(C)O2)OC)Cl
• 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: 12.82 ± 0.0005 Å
• b: 14.667 ± 0.0007 Å
• c: 12.6709 ± 0.0007 Å
• α: 90°
• β: 101.774 ± 0.005°
• γ: 90°
• Cell volume: 2332.4 ± 0.2 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0833
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No