Information card for entry 2243910

Structure parameters

• Chemical name: 6-Aminoquinazolin-4(3<i>H</i>)-one
• Formula: C8 H7 N3 O
• Calculated formula: C8 H7 N3 O
• SMILES: O=c1[nH]cnc2c1cc(cc2)N
• 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: 13.4535 ± 0.0005 Å
• b: 4.951 ± 0.0002 Å
• c: 21.6188 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1439.99 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0976
• 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