Information card for entry 2231742

Structure parameters

• Chemical name: 2,7-Dimethyl-1,3-thiazolo[4,5-<i>d</i>]pyridazin-4(5<i>H</i>)-one
• Formula: C7 H7 N3 O S
• Calculated formula: C7 H7 N3 O S
• SMILES: s1c(nc2c(=O)[nH]nc(c12)C)C
• Title of publication: 2,7-Dimethyl-1,3-thiazolo[4,5-<i>d</i>]pyridazin-4(5<i>H</i>)-one
• Authors of publication: Al-Youbi, Abdulrahman O.; Asiri, Abdullah M.; Faidallah, Hassan M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2467
• a: 6.9262 ± 0.0004 Å
• b: 7.054 ± 0.0004 Å
• c: 8.8079 ± 0.0006 Å
• α: 71.002 ± 0.006°
• β: 75.845 ± 0.005°
• γ: 85.57 ± 0.005°
• Cell volume: 394.54 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0296
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes