Information card for entry 2244142

Structure parameters

• Chemical name: 7-Bromo-2,3-dihydropyrrolo[2,1-<i>b</i>]quinazolin-9(1<i>H</i>)-one
• Formula: C11 H9 Br N2 O
• Calculated formula: C11 H9 Br N2 O
• SMILES: Brc1ccc2nc3CCCn3c(=O)c2c1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT calculations of 7-bromo-2,3-dihydropyrrolo[2,1-<i>b</i>]quinazolin-9(1<i>H</i>)-one
• Authors of publication: Tojiboev, Akmaljon; Elmuradov, Burkhon; Kattaev, Nuritdin; Abdurazakov, Asqar; Nasrullayev, Azizbek; Tashkhodjaev, Bakhodir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• a: 7.5654 ± 0.0003 Å
• b: 11.4972 ± 0.0002 Å
• c: 12.1025 ± 0.0003 Å
• α: 90°
• β: 105.583 ± 0.003°
• γ: 90°
• Cell volume: 1013.99 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes