Information card for entry 7245919

Structure parameters

• Chemical name: (2E)-2-cyano-3-cyclopropyl-2-propenoic acid
• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• SMILES: OC(=O)/C(=C/C1CC1)C#N
• Title of publication: The War on hTG2: Warhead Optimization in Small Molecule Human Tissue Transglutaminase Inhibitors
• Authors of publication: Mader, Lavleen; Watt, Sarah K.I.; Iyer, Harish R.; Nguyen, Linh; Kaur, Harpreet; Keillor, Jeffrey W.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2022
• a: 7.29 ± 0.004 Å
• b: 12.586 ± 0.006 Å
• c: 7.891 ± 0.004 Å
• α: 90°
• β: 101.778 ± 0.013°
• γ: 90°
• Cell volume: 708.8 ± 0.6 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No