Information card for entry 1555666

Structure parameters

• Formula: C45 H68 O6
• Calculated formula: C45 H68 O6
• SMILES: O1C2=C(C(=O)C(C(=O)C2(C)C)(C)C)[C@H](C[C@]21CC[C@H]1[C@H](C3=C(O[C@]1(C)CC[C@@H]1[C@@H]2CC1(C)C)C(C(=O)C(C3=O)(C)C)(C)C)CC(C)C)CC(C)C
• Title of publication: Rhodomyrtials A and B, Two Meroterpenoids with a Triketone-Sesquiterpene-Triketone Skeleton from Rhodomyrtus tomentosa: Structural Elucidation and Biomimetic Synthesis.
• Authors of publication: Zhang, Ya-Long; Chen, Chen; Wang, Xiao-Bing; Wu, Lin; Yang, Ming-Hua; Luo, Jun; Zhang, Can; Sun, Hong-Bin; Luo, Jian-Guang; Kong, Ling-Yi
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4068 - 4071
• a: 9.6502 ± 0.0003 Å
• b: 13.9527 ± 0.0006 Å
• c: 31.7405 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4273.7 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No