Information card for entry 2016375

Structure parameters

• Common name: Almotriptan
• Chemical name: <i>N</i>,<i>N</i>-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1<i>H</i>- indol-3-yl]-ethanamine
• Formula: C17 H25 N3 O2 S
• Calculated formula: C17 H25 N3 O2 S
• SMILES: c1c(c2cc(ccc2[nH]1)CS(=O)(=O)N1CCCC1)CCN(C)C
• Title of publication: Almotriptan, an antimigraine agent, and its malate salt
• Authors of publication: K. Ravikumar; B. Sridhar; Harihara Krishnan; A. N. Singh
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o15 - o17
• a: 20.5023 ± 0.0017 Å
• b: 7.6894 ± 0.0006 Å
• c: 22.847 ± 0.0019 Å
• α: 90°
• β: 104.904 ± 0.002°
• γ: 90°
• Cell volume: 3480.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes