Information card for entry 7130247

Structure parameters

• Chemical name: Peptide 6q
• Formula: C19 H22 N2 O6
• Calculated formula: C19 H22 N2 O6
• SMILES: O=C(NCC(=O)OC)C1N(C2C(=O)C(=CC=CC=2)/C=C/C(=O)OC)CCC1
• Title of publication: Novel Cinnamic Acid Analogues: Synthesis of Aminotroponyl Acrylates by Pd(II)-Catalysed C(sp2)-H Olefination
• Authors of publication: Sharma, Nagendra K.; Jena, Chinmay Kumar
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.1306 ± 0.0009 Å
• b: 10.1315 ± 0.0008 Å
• c: 11.0192 ± 0.0009 Å
• α: 67.839 ± 0.007°
• β: 63.57 ± 0.008°
• γ: 88.924 ± 0.007°
• Cell volume: 922.67 ± 0.17 ų
• Cell temperature: 300.47 ± 0.15 K
• Ambient diffraction temperature: 300.47 ± 0.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No