Information card for entry 7151618

Structure parameters

• Formula: C23 H18 F3 N3 O2
• Calculated formula: C23 H18 F3 N3 O2
• SMILES: C1(=O)N(C(=O)[C@H]2[C@@H]1[C@H]1N([C@H]2c2c(cc(cc2F)C#N)F)CCC1)Cc1ccc(cc1)F.C1(=O)N(C(=O)[C@@H]2[C@H]1[C@@H]1N([C@@H]2c2c(cc(cc2F)C#N)F)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: 4.889 ± 0.0007 Å
• b: 20.18 ± 0.002 Å
• c: 19.844 ± 0.002 Å
• α: 90°
• β: 96.211 ± 0.005°
• γ: 90°
• Cell volume: 1946.3 ± 0.4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.1252
• Weighted residual factors for significantly intense reflections: 0.3214
• Weighted residual factors for all reflections included in the refinement: 0.3317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No