Information card for entry 2016062

Structure parameters

• Chemical name: (<i>S</i>)-4-{3-[2-(dimethylamino)ethyl]-1<i>H</i>-indol-5- ylmethyl}oxazolidin-2-one benzene solvate
• Formula: C22 H27 N3 O2
• Calculated formula: C22 H27 N3 O2
• SMILES: c1c(c2cc(ccc2[nH]1)C[C@H]1COC(=O)N1)CCN(C)C.c1ccccc1
• Title of publication: The 1:1 inclusion compounds zolmitriptan–benzene and zolmitriptan–phenol
• Authors of publication: G. Y. S. K. Swamy; B. Sridhar; K. Ravikumar; Harihara Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o437 - o440
• a: 8.6938 ± 0.0005 Å
• b: 12.1331 ± 0.0007 Å
• c: 19.5321 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.3 ± 0.2 ų
• Cell temperature: 273 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes