Information card for entry 4514243

Structure parameters

• Formula: C22 H25 F N2 O3 S
• Calculated formula: C22 H25 F N2 O3 S
• SMILES: S(=O)(=O)(N1CCC[C@H]1C(=O)N1c2ccc(cc2CC[C@H]1C)F)c1ccc(C)cc1
• 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: 8.38414 ± 0.00003 Å
• b: 9.70644 ± 0.00005 Å
• c: 25.42071 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2068.74 ± 0.015 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No