Information card for entry 2007422

Structure parameters

• Formula: C17 H16 Cl F2 N O6 S2
• Calculated formula: C17 H16 Cl F2 N O6 S2
• SMILES: Clc1ccc(S(=O)(=O)NCCS(c2cc(c(c(c2)F)OCC(=O)OC)F)=O)cc1
• Title of publication: Methyl Ester of the Bioactive Metabolite of Thromboxane A2 Receptor Antagonist ON-579
• Authors of publication: Masakazu Sato; Keita Matsumoto; Yutaka Kawashima; Kazuyuki Tomisawa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 982 - 984
• a: 10.25 ± 0.004 Å
• b: 19.183 ± 0.005 Å
• c: 10.077 ± 0.005 Å
• α: 90°
• β: 99.05 ± 0.03°
• γ: 90°
• Cell volume: 1956.7 ± 1.3 ų
• Cell temperature: 288 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 3.267
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes