Information card for entry 1542411

Structure parameters

• Formula: C21 H28 O2
• Calculated formula: C21 H28 O2
• SMILES: O[C@@]12[C@H]3CCC(=C)[C@]4(CC[C@@H]([C@@]([C@H]34)(C)CC1=CC(=O)C=C2)C)C
• Title of publication: Dysiherbols A-C and Dysideanone E, Cytotoxic and NF-κB Inhibitory Tetracyclic Meroterpenes from a Dysidea sp. Marine Sponge.
• Authors of publication: Jiao, Wei-Hua; Shi, Guo-Hua; Xu, Ting-Ting; Chen, Guo-Dong; Gu, Bin-Bin; Wang, Zhuo; Peng, Shuang; Wang, Shu-Ping; Li, Jia; Han, Bing-Nan; Zhang, Wei; Lin, Hou-Wen
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 2
• Pages of publication: 406 - 411
• a: 10.4012 ± 0.0003 Å
• b: 6.5192 ± 0.0002 Å
• c: 12.5869 ± 0.0003 Å
• α: 90°
• β: 94.667 ± 0.002°
• γ: 90°
• Cell volume: 850.66 ± 0.04 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0467
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No