Information card for entry 2100778

Structure parameters

• Formula: C7 H5 N2 Na O6 S
• Calculated formula: C7 N2 Na O6 S
• SMILES: [Na+].N1C(=O)c2cc(ccc2S=1([O-])=O)N(=O)=O.O
• Title of publication: Structures of 4-methoxy-, 5-chloro-, 5-nitro- and 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)
• Authors of publication: Rudert, R.; Buschmann, J.; Luger, P.; Trummlitz, G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 269 - 275
• a: 15.559 ± 0.004 Å
• b: 6.788 ± 0.004 Å
• c: 4.753 ± 0.002 Å
• α: 90°
• β: 92.31 ± 0.02°
• γ: 90°
• Cell volume: 501.6 ± 0.4 ų
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No