Information card for entry 1542314

Structure parameters

• Formula: C29 H38 O8
• Calculated formula: C29 H38 O8
• SMILES: O1[C@@H]2[C@]3([C@@H](C4=C(CC[C@@]4(CC3)C)C(C)C)CCC3=C(OC(=O)C)C(=O)[C@]4(O)[C@](OC(=O)C)([C@@H]23)[C@H]1OC4)C
• Title of publication: Erinacine S, a Rare Sesterterpene from the Mycelia of Hericium erinaceus.
• Authors of publication: Chen, Chien-Chih; Tzeng, Tsai-Teng; Chen, Chin-Chu; Ni, Ching-Li; Lee, Li-Ya; Chen, Wan-Ping; Shiao, Young-Ji; Shen, Chien-Chang
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 2
• Pages of publication: 438 - 441
• a: 15.0258 ± 0.0002 Å
• b: 15.0258 ± 0.0002 Å
• c: 24.0607 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5432.3 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No