Information card for entry 7203548

Structure parameters

• Common name: Saccharin, 3-aminopyridine
• Chemical name: Saccharin, 3-aminopyridine
• Formula: C12 H11 N3 O3 S
• Calculated formula: C12 H11 N3 O3 S
• SMILES: c1(ccc[nH+]c1)N.O=S1(=O)N=C([O-])c2c1cccc2
• 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: 12.1321 ± 0.0009 Å
• b: 8.3859 ± 0.0006 Å
• c: 13.1779 ± 0.001 Å
• α: 90°
• β: 112.61 ± 0.001°
• γ: 90°
• Cell volume: 1237.66 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No