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Information card for entry 7151614
Preview
Coordinates | 7151614.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H19 F2 N3 O2 |
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Calculated formula | C23 H19 F2 N3 O2 |
SMILES | C1(=O)N(C(=O)[C@H]2[C@@H]1[C@H]1N([C@H]2c2ccc(cc2F)C#N)CCC1)Cc1ccc(cc1)F.C1(=O)N(C(=O)[C@@H]2[C@H]1[C@@H]1N([C@@H]2c2ccc(cc2F)C#N)CCC1)Cc1ccc(cc1)F |
Title of publication | A fluorine scan of the phenylamidinium needle of tricyclic thrombin inhibitors: effects of fluorine substitution on pKa and binding affinity and evidence for intermolecular C-F...CN interactions. |
Authors of publication | Olsen, Jacob; Seiler, Paul; Wagner, Björn; Fischer, Holger; Tschopp, Thomas; Obst-Sander, Ulrike; Banner, David W.; Kansy, Manfred; Müller, Klaus; Diederich, François |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2004 |
Journal volume | 2 |
Journal issue | 9 |
Pages of publication | 1339 - 1352 |
a | 7.673 ± 0.001 Å |
b | 11.394 ± 0.002 Å |
c | 11.894 ± 0.002 Å |
α | 97.22 ± 0.01° |
β | 106.92 ± 0.01° |
γ | 90.85 ± 0.01° |
Cell volume | 985.5 ± 0.3 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0533 |
Residual factor for significantly intense reflections | 0.0449 |
Weighted residual factors for significantly intense reflections | 0.1256 |
Weighted residual factors for all reflections included in the refinement | 0.1343 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 1.5418 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/7151614.html
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Users of the data should acknowledge the original authors of the
structural data.