Information card for entry 7051750

Structure parameters

• Formula: C12 H9 N O2 S2
• Calculated formula: C12 H9 N O2 S2
• SMILES: S1(=O)(=O)Nc2c(Sc3c1cccc3)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: 7.1412 ± 0.0005 Å
• b: 22.2553 ± 0.0018 Å
• c: 7.9556 ± 0.0005 Å
• α: 90°
• β: 109.175 ± 0.008°
• γ: 90°
• Cell volume: 1194.23 ± 0.16 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No