Information card for entry 2221259

Structure parameters

• Chemical name: (8aS)-7,8,8a,9-tetrahydrothieno[3,2-<i>f</i>]indolizin-6(4<i>H</i>)-one
• Formula: C10 H11 N O S
• Calculated formula: C10 H11 N O S
• SMILES: C1(=O)CCC2Cc3c(ccs3)CN12
• Title of publication: (8a<i>S</i>)-7,8,8a,9-Tetrahydrothieno[3,2-<i>f</i>]indolizin-6(4<i>H</i>)-one
• Authors of publication: Švorc, Ľubomír; Vrábel, Viktor; Kožíšek, Jozef; Marchalín, Štefan; Šafář, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o695 - o696
• a: 6.37912 ± 0.00016 Å
• b: 8.3654 ± 0.0003 Å
• c: 9.0715 ± 0.0003 Å
• α: 84.18 ± 0.003°
• β: 78.611 ± 0.002°
• γ: 76.174 ± 0.003°
• Cell volume: 460.06 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes