Information card for entry 2227059

Structure parameters

• Chemical name: <i>N</i>-[2-(3-Methyl-1-oxo-1,2-dihydropyrrolo[1,2-<i>a</i>]pyrazin-2-yl)ethyl]methanesulfonamide
• Formula: C11 H15 N3 O3 S
• Calculated formula: C11 H15 N3 O3 S
• SMILES: S(=O)(=O)(NCCn1c(=O)c2n(cc1C)ccc2)C
• Title of publication: <i>N</i>-[2-(3-Methyl-1-oxo-1,2-dihydropyrrolo[1,2-<i>a</i>]pyrazin-2-yl)ethyl]methanesulfonamide
• Authors of publication: Khan, Salman Tariq; Yu, Peng; Chantrapromma, Suchada; Afza, Nighat; Nelofar, Aisha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1957
• a: 5.492 ± 0.001 Å
• b: 20.631 ± 0.004 Å
• c: 11.212 ± 0.002 Å
• α: 90°
• β: 99.953 ± 0.006°
• γ: 90°
• Cell volume: 1251.3 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes