Information card for entry 1569176

Structure parameters

• Chemical name: 5,6,7,8-Tetrahydro-[1,2,4]triazolo[5,1-<i>b</i>]quinazolin-9(4<i>H</i>)-one
• Formula: C9 H10 N4 O
• Calculated formula: C9 H10 N4 O
• SMILES: O=C1n2ncnc2NC2=C1CCCC2
• Title of publication: 5,6,7,8-Tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one
• Authors of publication: Ettahiri, Walid; Dalbouha, Amal; Baouid, Abdesselam; Alsubari, Abdulsalam; Mague, Joel T.; Taleb, Mustapha; Ramli, Youssef
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 5
• Pages of publication: x230409
• a: 9.7925 ± 0.0003 Å
• b: 7.9648 ± 0.0003 Å
• c: 11.8039 ± 0.0004 Å
• α: 90°
• β: 113.553 ± 0.001°
• γ: 90°
• Cell volume: 843.95 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No