Information card for entry 1555669

Structure parameters

• Formula: C30 H46 O3
• Calculated formula: C30 H46 O3
• SMILES: O1[C@@]2(C[C@@H](C3=C1C(C)(C(=O)C(C3=O)(C)C)C)CC(C)C)CC/C=C(C)/CC[C@@H]1[C@@H]2CC1(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: 11.9618 ± 0.0001 Å
• b: 20.1271 ± 0.0002 Å
• c: 23.2612 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5600.28 ± 0.1 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: 0.0447
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No