Information card for entry 2010976

Structure parameters

• Common name: asperuloside monohydrate
• Chemical name: [2aS-(2aα,4aα,5α,7bα)]-5-(β-D-glucopyranosyloxy)-1-oxo-2a,4a,5,7b- tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-ylmethyl acetate monohydrate
• Formula: C18 H24 O12
• Calculated formula: C18 H24 O12
• SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]1OC=C2[C@H]3[C@@H](OC2=O)C=C([C@@H]13)COC(=O)C.O
• Title of publication: Asperuloside monohydrate
• Authors of publication: Linden, Anthony; Çalis, Ihsan; Neuburger, Markus; Sticher, Otto
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 616 - 618
• a: 15.125 ± 0.0004 Å
• b: 5.6702 ± 0.0001 Å
• c: 22.8781 ± 0.0005 Å
• α: 90°
• β: 95.3753 ± 0.0013°
• γ: 90°
• Cell volume: 1953.44 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.101
• 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