Information card for entry 7203550

Structure parameters

• Common name: saccharin, 2-amino-4,6-dimethylpyrimidine
• Chemical name: saccharin, 2-amino-4,6-dimethylpyrimidine
• Formula: C13 H14 N4 O3 S
• Calculated formula: C13 H14 N4 O3 S
• SMILES: S1(=O)(=O)N=C([O-])c2c1cccc2.[nH+]1c(nc(cc1C)C)N
• Title of publication: Synthon robustness in saccharinate salts of some substituted pyridines
• Authors of publication: Banerjee, Rahul; Saha, Binoy K.; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 680
• a: 7.2644 ± 0.0015 Å
• b: 7.382 ± 0.0015 Å
• c: 13.752 ± 0.003 Å
• α: 98.667 ± 0.003°
• β: 95.025 ± 0.003°
• γ: 100.566 ± 0.003°
• Cell volume: 711.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No