Information card for entry 4518107

Structure parameters

• Formula: C18 H24 N3 O6
• Calculated formula: C18 H25 N3 O6
• SMILES: O(C(=O)NN(C1C(=O)C=CC=CC=1)CCC(=O)NCC(=O)OC)C(C)(C)C
• Title of publication: Instability of Amide Bond with Trifluoroacetic Acid (20%): Synthesis, Conformational Analysis, and Mechanistic Insights into Cleavable Amide Bond Comprising β-Troponylhydrazino Acid.
• Authors of publication: Dalabehera, Nihar Ranjan; Meher, Sagarika; Bhusana Palai, Bibhuti; Sharma, Nagendra K.
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 40
• Pages of publication: 26141 - 26152
• a: 26.555 ± 0.01 Å
• b: 6.0271 ± 0.0013 Å
• c: 28.976 ± 0.013 Å
• α: 90°
• β: 115.99 ± 0.05°
• γ: 90°
• Cell volume: 4169 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No