Information card for entry 1519281

Structure parameters

• Formula: C10 H9 N3 O2 S
• Calculated formula: C10 H9 N3 O2 S
• SMILES: S(=O)(=O)(Nc1ncccn1)c1ccccc1
• Title of publication: N-(1,4-Dihydro-pyrimidin-2-yl)-benzenesulfonamide
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Mayer, Thomas A.; Threlfall, Terry L.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 188
• a: 11.748 ± 0.002 Å
• b: 5.9187 ± 0.0012 Å
• c: 14.655 ± 0.003 Å
• α: 90°
• β: 99.3 ± 0.03°
• γ: 90°
• Cell volume: 1005.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No