Information card for entry 2016853

Structure parameters

• Common name: naratriptan hydrochloride
• Chemical name: 1-methyl-4-{5-[2-(methylsulfamoyl)ethyl]-1<i>H</i>-indol-3-yl}piperidinium chloride
• Formula: C17 H26 Cl N3 O2 S
• Calculated formula: C17 H26 Cl N3 O2 S
• SMILES: c1c(c2cc(ccc2[nH]1)CCS(=O)(=O)NC)C1CC[NH+](CC1)C.[Cl-]
• Title of publication: Halide salts of antimigraine agents eletriptan and naratriptan
• Authors of publication: Ravikumar, K.; Sridhar, B.; Krishnan, Harihara; Singh, A. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o653 - o656
• a: 6.1914 ± 0.0005 Å
• b: 12.2298 ± 0.001 Å
• c: 12.9948 ± 0.0011 Å
• α: 78.348 ± 0.001°
• β: 76.338 ± 0.001°
• γ: 86.033 ± 0.001°
• Cell volume: 936.18 ± 0.13 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes