Information card for entry 4514242

Structure parameters

• Formula: C11 H10 Br2 F N S
• Calculated formula: C11 H10 Br2 F N S
• SMILES: Brc1c(F)c(Br)cc2N([C@H](CCc12)C)C=S
• Title of publication: Structure–Activity Relationship Studies with Tetrahydroquinoline Analogs as EPAC Inhibitors
• Authors of publication: Sonawane, Yogesh A.; Zhu, Yingmin; Garrison, Jered C.; Ezell, Edward L.; Zahid, Muhammad; Cheng, Xiaodong; Natarajan, Amarnath
• Journal of publication: ACS Medicinal Chemistry Letters
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 1183
• a: 17.9398 ± 0.0002 Å
• b: 6.9704 ± 0.00007 Å
• c: 20.1721 ± 0.0002 Å
• α: 90°
• β: 95.826 ± 0.0011°
• γ: 90°
• Cell volume: 2509.44 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No