Information card for entry 1538420

Structure parameters

• Chemical name: (S)-((12R,14R)-6-isobutyryl-12,14-diisopropyl-2.2.4.4.8.8.10,10-octamethyl- 1,3,9,11-teraoxo-1,2,3,4,8,9,10,11,12,14-decahydrochromeno[3,2-b]xanthen-13-yl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• Formula: C48 H55 F3 O10
• Calculated formula: C48 H55 F3 O10
• Title of publication: Stereoisomeric Composition of Natural Myrtucommulone A.
• Authors of publication: Hans, Marcus; Charpentier, Maël; Huch, Volker; Jauch, Johann; Bruhn, Torsten; Bringmann, Gerhard; Quandt, Dietmar
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 2381 - 2389
• a: 6.4479 ± 0.001 Å
• b: 40.961 ± 0.005 Å
• c: 17.888 ± 0.003 Å
• α: 90°
• β: 91.687 ± 0.008°
• γ: 90°
• Cell volume: 4722.4 ± 1.2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No