Information card for entry 7051752

Structure parameters

• Formula: C26 H22 Cl2 N2 O7 S3
• Calculated formula: C26 H22 Cl2 N2 O7 S3
• SMILES: S1(=O)(=O)Nc2c(Oc3c(S(=O)(=O)Nc4c(Oc5c1cccc5)ccc(Cl)c4)cccc3)ccc(Cl)c2.S(=O)(C)C
• 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: 8.4934 ± 0.0004 Å
• b: 40.567 ± 0.002 Å
• c: 8.9646 ± 0.0007 Å
• α: 90°
• β: 112.706 ± 0.006°
• γ: 90°
• Cell volume: 2849.4 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54018 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No