Information card for entry 2019163

Structure parameters

• Common name: Zolmitriptan hydrogen oxalate
• Chemical name: Dimethyl(2-{5-[(2-oxo-1,3-oxazolidin-4-yl)methyl]-1<i>H</i>-indol-3-yl}ethyl)azanium hydrogen oxalate
• Formula: C18 H23 N3 O6
• Calculated formula: C18 H23 N3 O6
• SMILES: c1c(c2cc(ccc2[nH]1)C[C@H]1COC(=O)N1)CC[NH+](C)C.C(=O)(C(=O)O)[O-]
• Title of publication: Zolmitriptan oxalate and zolmitriptan camphorsulfonate: the first structural study of salt complexes of the antimigraine drug zolmitriptan
• Authors of publication: Sridhar, Balasubramanian; Ravikumar, Krishnan; Hariharakrishnan, Venkatasubramanian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1186 - 1191
• a: 5.5944 ± 0.0004 Å
• b: 17.9908 ± 0.0014 Å
• c: 18.3844 ± 0.0015 Å
• α: 90°
• β: 92.22 ± 0.001°
• γ: 90°
• Cell volume: 1849 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No