Information card for entry 2208280

Structure parameters

• Common name: sumatriptan
• Chemical name: {3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide
• Formula: C14 H21 N3 O2 S
• Calculated formula: C14 H21 N3 O2 S
• SMILES: S(=O)(=O)(NC)Cc1cc2c([nH]cc2CCN(C)C)cc1
• Title of publication: Sumatriptan, an antimigraine drug
• Authors of publication: K. Ravikumar; B. Sridhar; Harihara Krishnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1086 - o1088
• a: 6.3216 ± 0.0003 Å
• b: 10.129 ± 0.0005 Å
• c: 24.1541 ± 0.0012 Å
• α: 90°
• β: 96.318 ± 0.001°
• γ: 90°
• Cell volume: 1537.23 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes