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Information card for entry 4514240
Preview
Coordinates | 4514240.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H10 Br2 F N S |
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Calculated formula | C11 H10 Br2 F N S |
SMILES | Brc1c(F)c(Br)cc2c1CC[C@H](N2C=S)C |
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 | 17.9328 ± 0.0003 Å |
b | 6.97043 ± 0.00015 Å |
c | 20.1733 ± 0.0003 Å |
α | 90° |
β | 95.8396 ± 0.0016° |
γ | 90° |
Cell volume | 2508.56 ± 0.08 Å3 |
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 | 0.061 |
Residual factor for significantly intense reflections | 0.0575 |
Weighted residual factors for significantly intense reflections | 0.1562 |
Weighted residual factors for all reflections included in the refinement | 0.1617 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4514240.html
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