Information card for entry 2008680

Structure parameters

• Chemical name: 4,6,7,8,8a,9-hexahydrothieno[2,3-f]indolizine-6,9-dione
• Formula: C10 H9 N O2 S
• Calculated formula: C10 H9 N O2 S
• SMILES: s1ccc2CN3C(=O)CCC3C(=O)c12
• Title of publication: 4,6,7,8,8a,9-Hexahydrothieno[3,2-<i>f</i>]indolizine-6,9-dione
• Authors of publication: Ján Lokaj; Viktor Kettmann; Stephan Marchalin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1103 - 1105
• a: 8.067 ± 0.003 Å
• b: 9.699 ± 0.004 Å
• c: 12.191 ± 0.004 Å
• α: 90°
• β: 100.19 ± 0.03°
• γ: 90°
• Cell volume: 938.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.134
• Weighted residual factors for significantly intense reflections: 0.091
• Goodness-of-fit parameter for all reflections: 0.968
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No