Information card for entry 7203549

Structure parameters

• Common name: Saccharin, 2-aminopyridine
• Chemical name: saccharin, 2-aminopyridine
• Formula: C12 H11 N3 O3 S
• Calculated formula: C12 H11 N3 O3 S
• SMILES: S1(=O)(=O)N=C([O-])c2c1cccc2.[nH+]1ccccc1N
• 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: 13.7712 ± 0.0012 Å
• b: 12.4593 ± 0.0011 Å
• c: 14.3461 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2461.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No