Information card for entry 2212802

Structure parameters

• Common name: Rizatriptan benzoate
• Chemical name: N,N-dimethyl-3-[5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanaminium benzoate
• Formula: C22 H25 N5 O2
• Calculated formula: C22 H25 N5 O2
• SMILES: c1c(c2cc(ccc2[nH]1)Cn1cncn1)CC[NH+](C)C.c1(ccccc1)C(=O)[O-]
• Title of publication: Rizatriptan benzoate, a drug for the treatment of migraine headache
• Authors of publication: Krishnan Ravikumar; Balasubramanian Sridhar; Harihara Krishnan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1958 - o1960
• a: 8.7405 ± 0.0006 Å
• b: 21.3242 ± 0.0015 Å
• c: 22.2434 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4145.8 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes