Information card for entry 7051749

Structure parameters

• Formula: C12 H9 Br N2 O2 S
• Calculated formula: C12 H9 Br N2 O2 S
• SMILES: S1(=O)(=O)Nc2c(Nc3c1cccc3)cc(Br)cc2
• Title of publication: Privileged structures: synthesis and structural investigations on tricyclic sulfonamides
• Authors of publication: Altamura, Maria; Fedi, Valentina; Giannotti, Danilo; Paoli, Paola; Rossi, Patrizia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2219
• a: 7.3326 ± 0.0015 Å
• b: 8.131 ± 0.003 Å
• c: 10.314 ± 0.002 Å
• α: 97.41 ± 0.02°
• β: 90.145 ± 0.017°
• γ: 91.61 ± 0.02°
• Cell volume: 609.5 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No