Information card for entry 7225212

Structure parameters

• Formula: C30 H47 O3
• Calculated formula: C30 H47 O3
• SMILES: O1C2=C(C(=O)C(C(=O)C2(C)C)(C)C)[C@H]([C@H]2[C@]1(CC[C@H]1C(C[C@@H]1[C@H](CC2)C)(C)C)C)CC(C)C
• Title of publication: Isolation and Biomimetic Total Synthesis of Tomentodiones A-B, Terpenoid-conjugated Phloroglucinols from the Leaves of Rhodomyrtus tomentosa
• Authors of publication: Liu, Hong-Xin; Chen, Kai; Tang, Gui-Hua; Yuan, Yun-Fei; Tan, Haibo; Qiu, SX
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.0146 ± 0.0003 Å
• b: 10.5472 ± 0.0002 Å
• c: 26.3161 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2779.66 ± 0.11 ų
• Cell temperature: 292.55 ± 0.1 K
• Ambient diffraction temperature: 292.55 ± 0.1 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: 0.0514
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No