Information card for entry 2236805

Structure parameters

• Chemical name: (5<i>S</i>,11a<i>S</i>)-5-Hydroperoxy-1,5,11,11a- tetrahydro[1]benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one
• Formula: C14 H13 N O3 S
• Calculated formula: C14 H13 N O3 S
• SMILES: C1(=O)CC[C@H]2Cc3c(c4c(cccc4)s3)[C@@H](N12)OO
• Title of publication: (5<i>S</i>,11a<i>S</i>)-5-Hydroperoxy-1,5,11,11a-tetrahydro[1]benzothieno[3,2-<i>f</i>]indolizin-3(2<i>H</i>)-one
• Authors of publication: Vrábel, Viktor; Švorc, Ľubomír; Marchalín, Štefan; Šafář, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3327 - o3328
• a: 7.804 ± 0.0005 Å
• b: 7.98 ± 0.0004 Å
• c: 10.2903 ± 0.0005 Å
• α: 90°
• β: 99.458 ± 0.005°
• γ: 90°
• Cell volume: 632.13 ± 0.06 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: 0.035
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes