Information card for entry 2231419

Structure parameters

• Chemical name: 4,6-Dihydroxy-4,6-dimethyl-1,3-diazinane-2-thione
• Formula: C6 H12 N2 O2 S
• Calculated formula: C6 H12 N2 O2 S
• SMILES: O[C@@]1(NC(=S)N[C@](O)(C1)C)C
• Title of publication: 4,6-Dihydroxy-4,6-dimethyl-1,3-diazinane-2-thione
• Authors of publication: Aliyeva, Khatira N.; Maharramov, Abel M.; Allahverdiyev, Mirze A.; Gurbanov, Atash V.; Brito, Iván
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2293
• a: 5.2425 ± 0.0004 Å
• b: 8.7047 ± 0.0006 Å
• c: 9.437 ± 0.0007 Å
• α: 74.812 ± 0.001°
• β: 88.67 ± 0.001°
• γ: 79.708 ± 0.001°
• Cell volume: 408.8 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes