Information card for entry 2221694

Structure parameters

• Formula: C16 H19 N3 O5 S
• Calculated formula: C16 H19 N3 O5 S
• SMILES: O=C1N(N)C(=[NH+]c2ccccc12)C.S(=O)(=O)([O-])c1ccc(cc1)C.O
• Title of publication: 3-Amino-2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium <i>p</i>-toluenesulfonate monohydrate
• Authors of publication: Arfan, Mohammad; Tahir, M. Nawaz; Khan, Rasool; Iqbal, Mohammad S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1051
• a: 20.838 ± 0.001 Å
• b: 6.2769 ± 0.0003 Å
• c: 14.7897 ± 0.0007 Å
• α: 90°
• β: 116.676 ± 0.001°
• γ: 90°
• Cell volume: 1728.56 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes