Information card for entry 2100998

Structure parameters

• Formula: C9 H12 N2 O5 S
• Calculated formula: C9 H12 N2 O5 S
• SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1csc(n1)C(=O)N
• Title of publication: Solid-state and solution conformations of isotiazofurin: crystallographic, computational and ^1^H NMR studies
• Authors of publication: Li, H.; Kennedy, S. D.; Goldstein, B. M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 4
• Pages of publication: 729 - 738
• a: 6.733 ± 0.001 Å
• b: 6.831 ± 0.001 Å
• c: 24.486 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1126.2 ± 0.3 ų
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No