Information card for entry 2016852

Structure parameters

• Common name: eletriptan hydrobromide monohydrate
• Chemical name: (1S,2R)-1-methyl-2-{5-[2-(phenylsulfonyl)ethyl]-1<i>H</i>-indol-3- ylmethyl}pyrrolidinium bromide monohydrate
• Formula: C22 H29 Br N2 O3 S
• Calculated formula: C22 H29 Br N2 O3 S
• SMILES: c1c(c2cc(ccc2[nH]1)CCS(=O)(=O)c1ccccc1)C[C@H]1CCC[NH+]1C.[Br-].O
• 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: 9.4019 ± 0.0006 Å
• b: 13.4089 ± 0.0008 Å
• c: 18.0173 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2271.4 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes