Information card for entry 2238834

Structure parameters

• Chemical name: (11a<i>S</i>)-1,5,11,11a-Tetrahydro-1-benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one
• Formula: C14 H13 N O S
• Calculated formula: C14 H13 N O S
• SMILES: O=C1CC[C@@H]2N1Cc1c(C2)sc2c1cccc2
• Title of publication: (11a<i>S</i>)-1,5,11,11a-Tetrahydro-1-benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one
• Authors of publication: Vrábel, Viktor; Sivý, Július; Šafář, Peter; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1819 - o1820
• a: 9.3327 ± 0.0008 Å
• b: 12.4575 ± 0.0007 Å
• c: 10.3103 ± 0.0007 Å
• α: 90°
• β: 105.469 ± 0.008°
• γ: 90°
• Cell volume: 1155.27 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No