Information card for entry 7203546

Structure parameters

• Common name: saccharin, 4-picoline
• Chemical name: saccharin, 4-picoline
• Formula: C13 H12 N2 O3 S
• Calculated formula: C13 H12 N2 O3 S
• SMILES: S1(=O)([O-])=NC(=O)c2c1cccc2.[nH+]1ccc(cc1)C
• 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: 7.4299 ± 0.0005 Å
• b: 11.1506 ± 0.0007 Å
• c: 15.345 ± 0.0009 Å
• α: 88.095 ± 0.001°
• β: 76.717 ± 0.001°
• γ: 81.49 ± 0.001°
• Cell volume: 1223.67 ± 0.13 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: 0.0411
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No