Information card for entry 2203382

Structure parameters

• Chemical name: α-{3-[2-(Dimethylammonio)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide (sumatriptan) succinate
• Formula: C18 H27 N3 O6 S
• Calculated formula: C18 H27 N3 O6 S
• SMILES: S(=O)(=O)(NC)Cc1cc2c([nH]cc2CC[NH+](C)C)cc1.OC(=O)CCC(=O)[O-]
• Title of publication: α-{3-[2-(Dimethylammonio)ethyl]-1<i>H</i>-indol-5-yl}-<i>N</i>-methylmethanesulfonamide succinate (sumatriptan succinate)
• Authors of publication: K. Ravikumar; G. Y. S. K. Swamy; Harihara Krishnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o618 - o620
• a: 9.9076 ± 0.0009 Å
• b: 11.2342 ± 0.001 Å
• c: 18.701 ± 0.0016 Å
• α: 90°
• β: 92.602 ± 0.002°
• γ: 90°
• Cell volume: 2079.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes