Information card for entry 2231994

Structure parameters

• Chemical name: 8-Thia-1,6-diazabicyclo[4.3.0]nonane-7,9-dione
• Formula: C6 H8 N2 O2 S
• Calculated formula: C6 H8 N2 O2 S
• SMILES: S1C(=O)N2N(CCCC2)C1=O
• Title of publication: 8-Thia-1,6-diazabicyclo[4.3.0]nonane-7,9-dione
• Authors of publication: Xi, Bin-bin; Shi, Lu; Huang, Hai; Wang, Qin; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2771
• a: 7.84 ± 0.0016 Å
• b: 10.464 ± 0.002 Å
• c: 10.514 ± 0.002 Å
• α: 63.84 ± 0.03°
• β: 79.62 ± 0.03°
• γ: 89.42 ± 0.03°
• Cell volume: 759.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes