Information card for entry 2212858

Structure parameters

• Common name: zolmitriptan
• Chemical name: (S)-4-{3-[2-(dimethylamino)ethyl]-1H-indol-5-ylmethyl}oxazolidin-2-one
• Formula: C16 H21 N3 O2
• Calculated formula: C16 H21 N3 O2
• SMILES: c1c(c2cc(ccc2[nH]1)C[C@H]1COC(=O)N1)CCN(C)C
• Title of publication: Zolmitriptan, an antimigraine drug
• Authors of publication: K. Ravikumar; B. Sridhar; Harihara Krishnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1774 - o1776
• a: 9.0643 ± 0.0007 Å
• b: 11.422 ± 0.0009 Å
• c: 14.632 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1514.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes