Information card for entry 4508170

Structure parameters

• Formula: C10 H11 N3 O3 S
• Calculated formula: C10 H11 N3 O3 S
• SMILES: S(=O)(=O)(Nc1noc(c1)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: 16.079 ± 0.006 Å
• b: 5.4807 ± 0.0019 Å
• c: 25.763 ± 0.009 Å
• α: 90°
• β: 96.116 ± 0.006°
• γ: 90°
• Cell volume: 2257.4 ± 1.4 ų
• Cell temperature: 293.1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No