Information card for entry 2008757

Structure parameters

• Chemical name: 3,4,5,6,7,8-hexahydro-10,10-dimethyl-1,2,8-thiadiazecin-9(10H)-one 1,1-dioxide
• Formula: C9 H18 N2 O3 S
• Calculated formula: C9 H18 N2 O3 S
• SMILES: S1(=O)(=O)NCCCCCNC(=O)C1(C)C
• Title of publication: 10,10-Dimethyl-1,2,8-thiadiazecan-9-one 1,1-dioxide
• Authors of publication: Linden, Anthony; Todorova, Tonya R.; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1378 - 1380
• a: 5.6804 ± 0.0015 Å
• b: 11.117 ± 0.002 Å
• c: 8.7621 ± 0.0008 Å
• α: 90°
• β: 94.27 ± 0.013°
• γ: 90°
• Cell volume: 551.78 ± 0.18 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.028
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes