Information card for entry 2230617

Structure parameters

• Chemical name: 7-Methyl-5,6,7,8-tetrahydro-1-benzothieno[2,3-<i>d</i>]pyrimidin-4-amine
• Formula: C11 H13 N3 S
• Calculated formula: C11 H13 N3 S
• SMILES: CC1CCc2c(C1)sc1c2c(N)ncn1
• Title of publication: 7-Methyl-5,6,7,8-tetrahydro-1-benzothieno[2,3-<i>d</i>]pyrimidin-4-amine
• Authors of publication: Ziaulla, Mohamed; Banu, Afshan; Begum, Noor Shahina; Panchamukhi, Shridhar I.; Khazi, I. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1636 - o1637
• a: 10.395 ± 0.004 Å
• b: 8.422 ± 0.003 Å
• c: 13.155 ± 0.005 Å
• α: 90°
• β: 110.015 ± 0.006°
• γ: 90°
• Cell volume: 1082.1 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes