Information card for entry 2227608

Structure parameters

• Chemical name: (3<i>S</i>,4<i>R</i>,4a<i>S</i>,7a<i>R</i>,12b<i>S</i>)-3-Cyclopropylmethyl- 4a,9-dihydroxy-3-methyl-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1<i>H</i>-4,12- methano-1-benzofuro[3,2-<i>e</i>]isoquinolin-3-ium 2,2,2-trifluoroacetate methanol solvate
• Formula: C24 H30 F3 N O7
• Calculated formula: C24 H30 F3 N O7
• Title of publication: (3<i>S</i>,4<i>R</i>,4a<i>S</i>,7a<i>R</i>,12b<i>S</i>)-3-Cyclopropylmethyl-4a,9-dihydroxy-3-methyl-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1<i>H</i>-4,12-methano-1-benzofuro[3,2-<i>e</i>]isoquinolin-3-ium 2,2,2-trifluoroacetate methanol solvate
• Authors of publication: Cai, Xu; Zhou, Xinbo; Zheng, Zhibing; Zhong, Wu; Li, Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2868
• a: 9.404 ± 0.002 Å
• b: 12.526 ± 0.003 Å
• c: 19.693 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2319.7 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes