Information card for entry 4022267

Structure parameters

• Common name: 2,3-dimethylthieno[3,4-b]pyrazine
• Chemical name: 2,3-dimethylthieno[3,4-b]pyrazine
• Formula: C8 H8 N2 S
• Calculated formula: C8 H8 N2 S
• SMILES: s1cc2nc(c(nc2c1)C)C
• Title of publication: Thieno[3,4-b]pyrazines: Synthesis, Structure, and Reactivity
• Authors of publication: Don D. Kenning; Kari A. Mitchell; Tessa R. Calhoun; Melanie R. Funfar; Daniel J. Sattler; Seth C. Rasmussen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 9073 - 9076
• a: 6.8858 ± 0.0006 Å
• b: 7.7556 ± 0.0008 Å
• c: 8.0654 ± 0.0008 Å
• α: 72.509 ± 0.002°
• β: 80.435 ± 0.002°
• γ: 87.671 ± 0.002°
• Cell volume: 405.08 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No