Information card for entry 7151068

Structure parameters

• Chemical name: 3-Diacetylmethylidene-5-dimethylamino-3H-1,2,4-dithiazole
• Formula: C9 H12 N2 O2 S2
• Calculated formula: C9 H12 N2 O2 S2
• SMILES: S1C(=NC(S1)=C(C(=O)C)C(=O)C)N(C)C
• Title of publication: The synthesis of 1-thia-6-oxa-6alambda(4)-seleno-3-azapentalene and a 3H-1,2,4-dithiazole.
• Authors of publication: Koketsu, Mamoru; Otsuka, Toshihiro; Swenson, Dale; Ishihara, Hideharu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 613 - 616
• a: 7.6627 ± 0.0008 Å
• b: 18.4638 ± 0.0018 Å
• c: 8.3775 ± 0.0008 Å
• α: 90°
• β: 110.288 ± 0.005°
• γ: 90°
• Cell volume: 1111.74 ± 0.19 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No