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Information card for entry 4514244
Preview
Coordinates | 4514244.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H25 F N2 O3 S |
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Calculated formula | C22 H25 F N2 O3 S |
SMILES | S(=O)(=O)(c1ccc(cc1)C)N1[C@H](C(=O)N2c3c(cc(F)cc3)CC[C@@H]2C)CCC1 |
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 | 8.2516 ± 0.00004 Å |
b | 14.05983 ± 0.00009 Å |
c | 17.50889 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2031.31 ± 0.02 Å3 |
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 | 0.0308 |
Residual factor for significantly intense reflections | 0.0299 |
Weighted residual factors for significantly intense reflections | 0.0772 |
Weighted residual factors for all reflections included in the refinement | 0.0781 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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