Information card for entry 2100776

Structure parameters

• Formula: C9.5 H12 N Na O5.5 S
• Calculated formula: C9.5 N Na O5.5 S
• SMILES: C1([O-])c2c(OC)cccc2S(=O)(N=1)=O.[Na+].OC.CO
• 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: 10.461 ± 0.004 Å
• b: 10.942 ± 0.004 Å
• c: 21.799 ± 0.008 Å
• α: 90°
• β: 96.97 ± 0.03°
• γ: 90°
• Cell volume: 2476.8 ± 1.6 ų
• Number of distinct elements: 6
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No