Information card for entry 2216614

Structure parameters

• Common name: glucosilate kaurenoic acid 1.5-hydrate
• Formula: C26 H45 O10.5
• Calculated formula: C26 H43 O10.49
• SMILES: C1CC[C@]([C@@H]2CC[C@@]34[C@@H]([C@@]12C)CC[C@@H](C3)[C@@](C4)(CO)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)(C)C(=O)O.O.O
• Title of publication: Glucosilate kaurenoic acid sesquihydrate
• Authors of publication: Huertas, Angelica; Vega, Daniel; Rodriguez, Jairo Arbey; Rojas, Carlos; Torrenegra, Ruben; Rodriguez, Oscar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4880 - o4880
• a: 33.36 ± 0.02 Å
• b: 7.365 ± 0.004 Å
• c: 11.076 ± 0.008 Å
• α: 90°
• β: 100.52 ± 0.05°
• γ: 90°
• Cell volume: 2676 ± 3 ų
• Cell temperature: 293 ± 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: 0.233
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes