Information card for entry 2229892

Structure parameters

• Common name: 14-Benzoylmesaconine hydrochloride methanol monosolvate
• Chemical name: 8-benzoyloxy-4,9,11,11a-tetrahydroxy-6,10,13-trimethoxy-3-methoxymethyl- 1-methyltetradecahydro-1<i>H</i>-3,6a,12-(epiethane-1,1,2-triyl)-7,9- methanonaphtho[2,3-<i>b</i>]azocin-1-ium chloride methanol monosolvate
• Formula: C32 H48 Cl N O11
• Calculated formula: C32 H48 Cl N O11
• SMILES: O=C(O[C@@H]1[C@H]2[C@H]3C[C@]1(O)[C@@H](OC)[C@H](O)[C@]2(O)[C@@H]1[C@H]2[NH+](C[C@]4([C@H]([C@@]32[C@@H](OC)C[C@H]4O)[C@H]1OC)COC)C)c1ccccc1.[Cl-].OC
• Title of publication: 14-Benzoylmesaconine hydrochloride methanol monosolvate
• Authors of publication: Mu, Yan; Li, Lin; Wei, Hai-Liu; Kuang, Tong-Chun; Hu, Song-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o974 - o975
• a: 12.919 ± 0.003 Å
• b: 15.748 ± 0.003 Å
• c: 16.045 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3264.3 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes