Information card for entry 4023570

Structure parameters

• Formula: C17 H11 F3 N4 O6
• Calculated formula: C17 H11 F3 N4 O6
• SMILES: n1(nn(=O)c2c1cccc2)C(=O)\C=C/c1ccc(N(=O)=O)cc1.OC(=O)C(F)(F)F
• Title of publication: Cinnamoyl Inhibitors of Tissue Transglutaminase
• Authors of publication: Christophe Pardin; William D. Lubell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5766 - 5775
• a: 7.7137 ± 0.0002 Å
• b: 9.7911 ± 0.0002 Å
• c: 12.1711 ± 0.0002 Å
• α: 96.256 ± 0.001°
• β: 107.428 ± 0.001°
• γ: 96.456 ± 0.001°
• Cell volume: 861.55 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No