Information card for entry 8102550

Structure parameters

• Common name: Taibaihenryiin A
• Chemical name: 1R,2S,3R,5S,8S,9S,10S,15S)-9,10,15-trihydroxy-2,12,12-trimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^5,8^.0^1,11^.0^2,8^]octadec-3-yl acetate
• Formula: C22 H33 O8.5
• Calculated formula: C22 H33 O8.5
• SMILES: O=C1C(=C)[C@@H]2C[C@@H](OC(=O)C)[C@H]3[C@@]45[C@H]([C@H](O)[C@@](O)(OC5)[C@]13C2)C(CC[C@@H]4O)(C)C.O.O
• Title of publication: Crystal structure of (1R,2S,3R,5S,8S,9S,10S,15S)-9,10,15-trihydroxy-2,12,12-trimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]-octadec-3-yl acetate sesquihydrate, C22H30O7 · 1.5H2O
• Authors of publication: Hao Shi; Liu Yang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 533
• a: 19.187 ± 0.002 Å
• b: 11.5213 ± 0.0012 Å
• c: 12.3449 ± 0.0014 Å
• α: 90°
• β: 124.563 ± 0.002°
• γ: 90°
• Cell volume: 2247.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No