Information card for entry 7113092

Structure parameters

• Common name: BW203W92 S-enantiomer
• Formula: C12 H12 Cl3 F N4 O3 S
• Calculated formula: C12 H12 Cl3 F N4 O3 S
• SMILES: c1(c(Cl)c(Cl)cc(Cl)c1)c1c(CF)[nH+]c(N)nc1N.S(=O)(=O)([O-])C
• Title of publication: An absolute structure template for a unique voltage-gated sodium channel binding site
• Authors of publication: Palmer, Rex A.; Potter, Brian S.; Leach, Michael J.; Jenkins, Terence C.; Chowdhry, Babur Z.
• Journal of publication: MedChemComm
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 45
• a: 7.716 ± 0.002 Å
• b: 8.12 ± 0.002 Å
• c: 13.719 ± 0.003 Å
• α: 74.91 ± 0.03°
• β: 87.69 ± 0.03°
• γ: 89.83 ± 0.03°
• Cell volume: 829.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No