Information card for entry 1516595

Structure parameters

• Chemical name: 1-((3S,4aR,5S,6S,7R,8S)-4a,5,6,7,8-pentahydroxy-2,2-dimethyl-7- (3-methylbut-3-en-1-yn-1-yl)octahydro-2H-chromen-3-yl)ethanone
• Formula: C18 H26 O8
• Calculated formula: C18 H26 O8
• SMILES: O1C([C@H](OC(=O)C)C[C@@]2(O)[C@@H](O)[C@H](O)[C@@](O)([C@@H](O)[C@H]12)C#CC(=C)C)(C)C
• Title of publication: Oxirapentyns F-K from the Marine-Sediment-Derived Fungus Isaria felina KMM 4639.
• Authors of publication: Yurchenko, Anton N.; Smetanina, Olga F.; Kalinovsky, Anatoly I.; Pushilin, Michael A.; Glazunov, Valeriy P.; Khudyakova, Yuliya V.; Kirichuk, Natalya N.; Ermakova, Svetlana P.; Dyshlovoy, Sergey A.; Yurchenko, Ekaterina A.; Afiyatullov, Shamil Sh
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 1321 - 1328
• a: 9.9116 ± 0.0002 Å
• b: 7.094 ± 0.0001 Å
• c: 26.0972 ± 0.0005 Å
• α: 90°
• β: 94.539 ± 0.001°
• γ: 90°
• Cell volume: 1829.21 ± 0.06 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No