Information card for entry 7151213

Structure parameters

• Formula: C22 H22 Br F N2 O2
• Calculated formula: C22 H22 Br F N2 O2
• SMILES: [C@H]1(N(C(=O)[C@H]2[C@@H]1[C@H]1N([C@H]2c2ccc(cc2)Br)CCC1)Cc1ccc(cc1)F)O.[C@@H]1(N(C(=O)[C@@H]2[C@H]1[C@@H]1N([C@@H]2c2ccc(cc2)Br)CCC1)Cc1ccc(cc1)F)O
• Title of publication: Multipolar interactions in the D pocket of thrombin: large differences between tricyclic imide and lactam inhibitors.
• Authors of publication: Schweizer, Eliane; Hoffmann-Röder, Anja; Olsen, Jacob A.; Seiler, Paul; Obst-Sander, Ulrike; Wagner, Björn; Kansy, Manfred; Banner, David W.; Diederich, François
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2364 - 2375
• a: 9.4567 ± 0.0002 Å
• b: 10.5163 ± 0.0002 Å
• c: 10.6619 ± 0.0002 Å
• α: 78.9 ± 0.001°
• β: 89.899 ± 0.001°
• γ: 66.981 ± 0.001°
• Cell volume: 954.46 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No