Information card for entry 2012075

Structure parameters

• Common name: Amarisolide Monohydrate
• Chemical name: 2β-O-β-D-glucopyranosyl neo-cleroda-2,13(16),14-trien-15,16-epoxy- 18,19-olide
• Formula: C26 H38 O10
• Calculated formula: C26 H38 O10
• SMILES: C1[C@H](O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C=C2[C@@]3(CC[C@H]([C@@]([C@@H]13)(CCc1cocc1)C)C)COC2=O.O
• Title of publication: Amarisolide monohydrate, a 2-(β-glucosyl)neoclerodane
• Authors of publication: Toscano, Rubén A.; Maldonado, Emma; Ortega, Alfredo; Cárdenas, Jorge
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 846 - 847
• a: 16.997 ± 0.002 Å
• b: 8.441 ± 0.001 Å
• c: 17.763 ± 0.001 Å
• α: 90°
• β: 92.57 ± 0.01°
• γ: 90°
• Cell volume: 2545.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction 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: 0.109
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes