Information card for entry 2208233

Structure parameters

• Chemical name: (2''S,5''R,7''S)-2-[2'-(2''-Methyl-1'',6''-dioxaspiro[4.5]dec-7''- yl)ethylsulfonyl]-1,3-benzothiazole
• Formula: C18 H23 N O4 S2
• Calculated formula: C18 H23 N O4 S2
• SMILES: s1c2ccccc2nc1S(=O)(=O)CC[C@H]1O[C@]2(O[C@H](CC2)C)CCC1
• Title of publication: (2''<i>S</i>,5''<i>R</i>,7''<i>S</i>)-2-[2'-(2''-Methyl-1'',6''-dioxaspiro[4.5]dec-7''-yl)ethylsulfonyl]-1,3-benzothiazole
• Authors of publication: George R. Clark; James E. Robinson; Margaret A. Brimble
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1187 - o1188
• a: 7.8132 ± 0.0001 Å
• b: 7.3784 ± 0.0001 Å
• c: 15.8984 ± 0.0001 Å
• α: 90°
• β: 90.628 ± 0.001°
• γ: 90°
• Cell volume: 916.47 ± 0.018 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84 ± 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: 0.0233
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No