Information card for entry 4518106

Structure parameters

• Formula: C31 H42 N4 O7
• Calculated formula: C31 H42 N4 O7
• SMILES: O=C(N[C@H](C(=O)OC)Cc1ccccc1)[C@@H](NC(=O)CCN(NC(=O)OC(C)(C)C)C1C(=O)C=CC=CC=1)CC(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: 11.5951 ± 0.0002 Å
• b: 15.3645 ± 0.0003 Å
• c: 18.9752 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3380.49 ± 0.13 ų
• Cell temperature: 296.54 ± 0.18 K
• Ambient diffraction temperature: 296.54 ± 0.18 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No