Information card for entry 7151616

Structure parameters

• Formula: C8 H3 F2 N O
• Calculated formula: C8 H3 F2 N O
• SMILES: c1(c(cc(cc1F)C#N)F)C=O
• 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: 3.7369 ± 0.0002 Å
• b: 6.2036 ± 0.0003 Å
• c: 28.8526 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 668.87 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No