Information card for entry 7051748

Structure parameters

• Formula: C12 H9 N O3 S
• Calculated formula: C12 H9 N O3 S
• SMILES: S1(=O)(=O)Nc2c(Oc3c1cccc3)cccc2
• 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: 8.342 ± 0.001 Å
• b: 9.678 ± 0.002 Å
• c: 13.675 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1104 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No