Information card for entry 1545317

Structure parameters

• Formula: C25 H38 O3
• Calculated formula: C25 H38 O3
• SMILES: O1C2=C(C(=O)C(C(=O)C2(C)C)(C)C)[C@@H](C[C@]21CC[C@@]1(C[C@H]21)C(C)C)CC(C)C
• Title of publication: Isolation, Structure Elucidation, and Absolute Configuration of Syncarpic Acid-Conjugated Terpenoids from Rhodomyrtus tomentosa.
• Authors of publication: Zhang, Ya-Long; Zhou, Xu-Wei; Wu, Lin; Wang, Xiao-Bing; Yang, Ming-Hua; Luo, Jun; Luo, Jian-Guang; Kong, Ling-Yi
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 989 - 998
• a: 6.0388 ± 0.0002 Å
• b: 20.9417 ± 0.0008 Å
• c: 9.9049 ± 0.0004 Å
• α: 90°
• β: 105.867 ± 0.004°
• γ: 90°
• Cell volume: 1204.88 ± 0.08 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No