Information card for entry 2002074

Structure parameters

• Formula: C12 H21 N4 O2 S
• Calculated formula: C12 H21 N4 O1.5 S
• SMILES: S1CN([C@@H]([C@@H]1CCO)C)Cc1c(nc(nc1)C)N.S1CN([C@H]([C@H]1CCO)C)Cc1c(nc(nc1)C)N.O
• Title of publication: Structure of tetrahydrothiamin hemihydrate
• Authors of publication: Shin, W.; Shim, J. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 1
• Pages of publication: 111 - 113
• a: 9.533 ± 0.002 Å
• b: 23.568 ± 0.005 Å
• c: 13.666 ± 0.003 Å
• α: 90°
• β: 103.47 ± 0.03°
• γ: 90°
• Cell volume: 2985.9 ± 1.2 ų
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No