Information card for entry 2233939

Structure parameters

• Common name: Methylnaltrexone bromide methanol monosolvate
• Chemical name: (4<i>R</i>,4a<i>S</i>,7a<i>R</i>,12b<i>S</i>)-3-cyclopropylmethyl- 4a,9-hydroxy-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 methanol monosolvate
• Formula: C22 H30 Br N O5
• Calculated formula: C22 H30 Br N O5
• SMILES: [Br-].Oc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(O)[C@@]31CC[N+]([C@@H]4C2)(C)CC1CC1.OC
• Title of publication: Methylnaltrexone bromide methanol monosolvate
• Authors of publication: Li, Guoqing; Cai, Xu; Zheng, Zhibing; Zhou, Xinbo; Li, Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o827
• a: 7.3335 ± 0.0011 Å
• b: 12.956 ± 0.002 Å
• c: 21.506 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2043.3 ± 0.5 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: 0.0309
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes