Information card for entry 2019164

Structure parameters

• Common name: Zolmitriptan camphor sulfonate
• Chemical name: Dimethyl(2-{5-[(2-oxo-1,3-oxazolidin-4-yl)methyl]-1<i>H</i>-indol-3-yl}ethyl)azanium {2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl}methanesulfonate
• Formula: C26 H37 N3 O6 S
• Calculated formula: C26 H37 N3 O6 S
• SMILES: c1c(c2cc(ccc2[nH]1)C[C@H]1COC(=O)N1)CC[NH+](C)C.C([C@@]12C([C@@H](CC1=O)CC2)(C)C)S(=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: 9.5992 ± 0.0015 Å
• b: 16.361 ± 0.003 Å
• c: 16.927 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2658.4 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No