Information card for entry 2233359

Structure parameters

• Chemical name: (3<i>R</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- methanobenzofuro[3,2-<i>e</i>]isoquinolin-3-ium bromide
• Formula: C21 H26 Br N O4
• Calculated formula: C21 H26 Br N O4
• SMILES: [Br-].c12c(ccc3c1[C@@]14[C@]([C@@H](C3)[N+](CC1)(CC1CC1)C)(CCC(=O)[C@@H]4O2)O)O
• Title of publication: (3<i>R</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-methanobenzofuro[3,2-<i>e</i>]isoquinolin-3-ium bromide
• Authors of publication: Chen, Xiangfeng; Zong, Zaiwei; Du, Youguo; Li, Jianguo; Sun, Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o405 - o406
• a: 7.708 ± 0.003 Å
• b: 13.187 ± 0.005 Å
• c: 9.501 ± 0.003 Å
• α: 90°
• β: 97.679 ± 0.006°
• γ: 90°
• Cell volume: 957.1 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes