Information card for entry 2243909

Structure parameters

• Chemical name: 6-Nitroquinazolin-4(3<i>H</i>)-one
• Formula: C8 H5 N3 O3
• Calculated formula: C8 H5 N3 O3
• SMILES: O=c1[nH]cnc2c1cc(cc2)N(=O)=O
• Title of publication: Crystal structures of 6-nitroquinazolin-4(3<i>H</i>)-one, 6-aminoquinazolin-4(3<i>H</i>)-one and 4-aminoquinazoline hemihydrochloride dihydrate
• Authors of publication: Turgunov, Kambarali; Ziyadullaev, Mirjalol; Khoshimov, Farkhod; Karimov, Rikhsiboy; Elmuradov, Burkhon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• a: 5.5587 ± 0.0009 Å
• b: 8.6673 ± 0.0013 Å
• c: 8.7649 ± 0.0012 Å
• α: 105.654 ± 0.012°
• β: 98.56 ± 0.013°
• γ: 90.784 ± 0.013°
• Cell volume: 401.45 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes