Information card for entry 2013672

Structure parameters

• Common name: Pergolide mesylate
• Chemical name: 8β-[(methylsulfanyl)methyl]-6-propylergolinium methanesulfonate
• Formula: C20 H30 N2 O3 S2
• Calculated formula: C20 H30 N2 O3 S2
• SMILES: S(C[C@H]1C[NH+]([C@@H]2Cc3c[nH]c4cccc([C@H]2C1)c34)CCC)C.S(=O)(=O)([O-])C
• Title of publication: Pergolide mesylate form II
• Authors of publication: Jegorov, Alexandr; Horák, Zdeněk; Čejka, Jan; Kratochvíl, Bohumil; Císařová, Ivana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o575 - o576
• a: 8.851 ± 0.0002 Å
• b: 8.851 ± 0.0002 Å
• c: 44.886 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3045.27 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections included in the refinement: 0.0343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1514
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes