Information card for entry 2223893

Structure parameters

• Chemical name: 10-Ethynyl-2,3,6,6a,9,10-hexahydro-1<i>H</i>-6,9- methanopyrrolo[2,1-<i>i</i>][2,1]benzothiazol-10-ol 5,5-dioxide
• Formula: C13 H15 N O3 S
• Calculated formula: C13 H15 N O3 S
• SMILES: C1=C[C@@H]2[C@@]34[C@@]([C@H]1C[C@H]2S(=O)(=O)N4CCC3)(C#C)O.C1=C[C@H]2[C@]34[C@]([C@@H]1C[C@@H]2S(=O)(=O)N4CCC3)(C#C)O
• Title of publication: 10-Ethynyl-2,3,6,6a,9,10-hexahydro-1<i>H</i>-6,9-methanopyrrolo[2,1-<i>i</i>][2,1]benzothiazol-10-ol 5,5-dioxide
• Authors of publication: Patrick, B. O.; Liang, H.; Canesi, S.; Ciufolini, M. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2621
• a: 24.113 ± 0.003 Å
• b: 6.6202 ± 0.0007 Å
• c: 15.111 ± 0.002 Å
• α: 90°
• β: 92.625 ± 0.005°
• γ: 90°
• Cell volume: 2409.7 ± 0.5 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes