Information card for entry 2203939

Structure parameters

• Chemical name: 3-amino-2-methyl-5,6,7,8-tetrahydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C11 H13 N3 O S
• Calculated formula: C11 H13 N3 O S
• SMILES: s1c2CCCCc2c2c1nc(n(N)c2=O)C
• Title of publication: 3-Amino-2-methyl-5,6,7,8-tetrahydro-1-benzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Vasu; K. A. Nirmala; Deepak Chopra; S. Mohan; J. Saravanan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1239 - o1240
• a: 10.001 ± 0.003 Å
• b: 11.929 ± 0.003 Å
• c: 9.544 ± 0.003 Å
• α: 90°
• β: 107.656 ± 0.004°
• γ: 90°
• Cell volume: 1085 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2247
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes