Information card for entry 2016376

Structure parameters

• Common name: Almotriptan Malate
• Chemical name: <i>N</i>,<i>N</i>-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1<i>H</i>- indol-3-yl]-ethanaminium malate
• Formula: C21 H31 N3 O7 S
• Calculated formula: C21 H31 N3 O7 S
• SMILES: c1c(c2cc(ccc2[nH]1)CS(=O)(=O)N1CCCC1)CC[NH+](C)C.C(=O)(CC(C(=O)[O-])O)O
• 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: 7.5542 ± 0.0007 Å
• b: 9.3561 ± 0.0009 Å
• c: 17.3608 ± 0.0017 Å
• α: 104.081 ± 0.002°
• β: 101.121 ± 0.002°
• γ: 92.681 ± 0.002°
• Cell volume: 1162.13 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes