Information card for entry 2005994

Structure parameters

• Formula: C6 H11 N O S
• Calculated formula: C3 H8.5 N0.5 O0.5 S0.5
• SMILES: CC(=C/C(=S)N(C)C)/O
• Title of publication: 3-Hydroxy-<i>N</i>,<i>N</i>-dimethyl-2-butenethioamide
• Authors of publication: Honda, K.; Tsuchiya, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 374 - 376
• a: 8.472 ± 0.002 Å
• b: 7.107 ± 0.002 Å
• c: 6.533 ± 0.002 Å
• α: 90°
• β: 99.84 ± 0.02°
• γ: 90°
• Cell volume: 387.57 ± 0.19 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0
• Weighted residual factors for significantly intense reflections: 0.058
• Goodness-of-fit parameter for all reflections: 0
• Goodness-of-fit parameter for significantly intense reflections: 1.29
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No