Information card for entry 2243911

Structure parameters

• Common name: bis(Hemi-4-aminoquinazoline)chloride dihydrate
• Chemical name: 4-Aminoquinazolin-1-ium chloride‒4-aminoquinazoline‒water (1/1/2)
• Formula: C16 H19 Cl N6 O2
• Calculated formula: C16 H19 Cl N6 O2
• SMILES: [Cl-].O.O.[nH+]1cnc(c2ccccc12)N.n1cnc(c2ccccc12)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: 14.3512 ± 0.0012 Å
• b: 7.5867 ± 0.0006 Å
• c: 16.2282 ± 0.0009 Å
• α: 90°
• β: 93.544 ± 0.007°
• γ: 90°
• Cell volume: 1763.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes