Information card for entry 2203294

Structure parameters

• Chemical name: 2-[(1,3-Benzodioxol-5-yl)methylene]-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidin- 3-one
• Formula: C14 H12 N2 O3 S
• Calculated formula: C14 H12 N2 O3 S
• SMILES: S1C2=NCCCN2C(=O)C1=Cc1cc2OCOc2cc1
• Title of publication: 2-[(1,3-Benzodioxol-5-yl)methylene]-6,7-dihydro-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-3-one
• Authors of publication: Liang, Zu-Pei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o339 - o340
• a: 7.494 ± 0.004 Å
• b: 8.05 ± 0.005 Å
• c: 12.097 ± 0.007 Å
• α: 82.402 ± 0.013°
• β: 79.337 ± 0.012°
• γ: 67.609 ± 0.012°
• Cell volume: 661.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes