Information card for entry 2238055

Structure parameters

• Chemical name: <i>N</i>-Benzylthieno[3,2-<i>d</i>]pyrimidin-4-amine
• Formula: C13 H11 N3 S
• Calculated formula: C13 H11 N3 S
• SMILES: c1ccc(cc1)CNc1ncnc2c1scc2
• Title of publication: <i>N</i>-Benzylthieno[3,2-<i>d</i>]pyrimidin-4-amine
• Authors of publication: Štarha, Pavel; Trávníček, Zdeněk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o698
• a: 19.343 ± 0.0004 Å
• b: 9.46296 ± 0.00016 Å
• c: 12.8221 ± 0.0002 Å
• α: 90°
• β: 94.3231 ± 0.0017°
• γ: 90°
• Cell volume: 2340.31 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes