Information card for entry 2238412

Structure parameters

• Common name: 2,3-Trimethylene-7,8-dihydropyrrolo[1,2-<i>a</i>]thieno[2,3-<i>d</i>] pyrimidin-4(6<i>H</i>)-one
• Chemical name: 15-Thia-2,7-diazatetracyclo[7.6.0.0^3,7^.0^10,14^]pentadeca-1(9),2,10(14)-trien-8-one
• Formula: C12 H12 N2 O S
• Calculated formula: C12 H12 N2 O S
• SMILES: O=c1n2CCCc2nc2c1c1CCCc1s2
• Title of publication: 2,3-Trimethylene-7,8-dihydropyrrolo[1,2-<i>a</i>]thieno[2,3-<i>d</i>]pyrimidin-4(6<i>H</i>)-one
• Authors of publication: Bozorov, Khurshed; Elmuradov, Burkhon; Shakhidoyatov, Khusnutdin; Aisa, Haji Akber; Tashkhodjaev, Bakhodir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1224
• a: 10.181 ± 0.002 Å
• b: 12.163 ± 0.002 Å
• c: 8.8624 ± 0.0018 Å
• α: 90°
• β: 100.17 ± 0.03°
• γ: 90°
• Cell volume: 1080.2 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes