Information card for entry 4508169

Structure parameters

• Formula: C11 H14 N3 O3 S
• Calculated formula: C11 H14 N3 O3 S
• SMILES: S(=O)(=O)(Nc1onc(c1C)C)c1ccc(N)cc1
• Title of publication: Sulfonamide Molecular Crystals: Structure, Sublimation Thermodynamic Characteristics, Molecular Packing, Hydrogen Bonds Networks
• Authors of publication: Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Hansen, Lars Kr.; Raevsky, Oleg A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 4002
• a: 14.455 ± 0.003 Å
• b: 11.514 ± 0.002 Å
• c: 14.857 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2472.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No