Information card for entry 2218314

Structure parameters

• Chemical name: (11<i>R</i>,11aS)-11-Hydroxy-1,5,11,11a-tetrahydro- 1-benzothieno[2,3-<i>f</i>]indolizin-3(2<i>H</i>)-one
• Formula: C14 H13 N O2 S
• Calculated formula: C14 H13 N O2 S
• SMILES: C1(=O)CC[C@H]2[C@@H](c3c4ccccc4sc3CN12)O
• Title of publication: (11<i>R</i>,11a<i>S</i>)-11-Hydroxy-1,5,11,11a-tetrahydro-1-benzothieno[2,3-<i>f</i>]indolizin-3(2<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: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1164 - o1165
• a: 7.6614 ± 0.0001 Å
• b: 11.7733 ± 0.0002 Å
• c: 13.0736 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1179.24 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes