Information card for entry 2205295

Structure parameters

• Chemical name: 5,6,7,8-tetrahydro-4aH-thieno[3,2-b]quinolizin-4(10H)-one
• Formula: C11 H13 N O S
• Calculated formula: C11 H13 N O S
• SMILES: c1cc2C(=O)C3CCCCN3Cc2s1
• Title of publication: 5,6,7,8-Tetrahydro-4a<i>H</i>-thieno[3,2-<i>b</i>]quinolizin-4(10<i>H</i>)-one
• Authors of publication: Vrábel, Viktor; Kožíšek, Jozef; Marchalín, Štefan; Žák, Zdirad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o573 - o574
• a: 6.808 ± 0.002 Å
• b: 18.77 ± 0.009 Å
• c: 8.256 ± 0.003 Å
• α: 90°
• β: 105.84 ± 0.03°
• γ: 90°
• Cell volume: 1014.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes