Information card for entry 2204962

Structure parameters

• Chemical name: (3aS,10R,10aS,10bS,13R,13aR)-8-formyl-6-hydroxy-13-methoxy-1,1,7-trimethyl- 5-oxo-1,2,3,3a,5,9,10,10a,13,13a-decahydrocyclohepta[c]furo[3,4-e]chromen-10-yl acetate
• Formula: C23 H30 O8
• Calculated formula: C23 H30 O8
• SMILES: O=C1O[C@H]2CCC([C@@H]3[C@@]2([C@H]2C1=C(C(=C(C[C@H]2OC(=O)C)C=O)C)O)CO[C@H]3OC)(C)C
• Title of publication: (3a<i>S</i>*,10<i>R</i>*,10a<i>S</i>*,10b<i>S</i>*,13<i>R</i>*,13a<i>R</i>*)-8-Formyl-6-hydroxy-13-methoxy-1,1,7-trimethyl-5-oxo-1,2,3,3a,5,9,10,10a,13,13a-decahydrocyclohepta[<i>c</i>]furo[3,4-<i>e</i>]chromen-10-yl acetate
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o12 - o14
• a: 11.6288 ± 0.0009 Å
• b: 14.0386 ± 0.0011 Å
• c: 13.7457 ± 0.001 Å
• α: 90°
• β: 98.349 ± 0.001°
• γ: 90°
• Cell volume: 2220.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes