Information card for entry 2234936

Structure parameters

• Chemical name: 2,3-Dihydropyrrolo[2,1-<i>b</i>]quinazoline-9(1<i>H</i>)-thione
• Formula: C11 H10 N2 S
• Calculated formula: C11 H10 N2 S
• SMILES: S=c1n2c(nc3c1cccc3)CCC2
• Title of publication: 2,3-Dihydropyrrolo[2,1-<i>b</i>]quinazoline-9(1<i>H</i>)-thione
• Authors of publication: Nasrullayev, Azizbek O.; Elmuradov, Burkhon Zh.; Turgunov, Kambarali K.; Tashkhodjaev, Bakhodir; Shakhidoyatov, Khusnutdin M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1746
• a: 26.206 ± 0.001 Å
• b: 26.206 ± 0.001 Å
• c: 7.441 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4425.5 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes