Information card for entry 4506726

Structure parameters

• Formula: C5 H6 N2 O2 S
• Calculated formula: C5 H6 N2 O2 S
• SMILES: c1c(cccn1)S(=O)(=O)N
• Title of publication: Crystal Structures of Pyridine Sulfonamides and Sulfonic Acids
• Authors of publication: Akiri, Kalyanachakravarthi; Cherukuvada, Suryanarayan; Rana, Soumendra; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 4567
• a: 4.9893 ± 0.0009 Å
• b: 7.0628 ± 0.0016 Å
• c: 9.7308 ± 0.0016 Å
• α: 108.25 ± 0.002°
• β: 94.716 ± 0.003°
• γ: 96.499 ± 0.003°
• Cell volume: 321.03 ± 0.11 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: 0.0305
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No