Information card for entry 4038330

Structure parameters

• Formula: C33 H40 O4
• Calculated formula: C33 H40 O4
• SMILES: O=C1[C@@]2(C/C=C(/C)C)C[C@]3([C@@H](C[C@@]1(C3=O)C[C@H]1C(=C(OC1(C)C)c1ccccc1)C2=O)CCC(=C)C)C
• Title of publication: Acylphloroglucinol Derivatives with Tricyclo-[4.4.1.11,4] Dodecane Skeleton from Garcinia bracteata Fruits.
• Authors of publication: Chen, Yu; Xue, Qing; Teng, Haida; Qin, Rui; Liu, Hong; Xu, Jing; Mei, Zhinan; Yang, Guangzhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.4303 ± 0.0006 Å
• b: 11.5237 ± 0.0006 Å
• c: 23.1881 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2787.1 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No