Information card for entry 4518105

Structure parameters

• Chemical name: NRD_50
• Formula: C10 H10 N2 O2
• Calculated formula: C10 H10 N2 O2
• SMILES: N1(NC(=O)CC1)C1C(=O)C=CC=CC=1
• 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: 9.7164 ± 0.0004 Å
• b: 12.392 ± 0.0004 Å
• c: 7.6809 ± 0.0003 Å
• α: 90°
• β: 105.389 ± 0.004°
• γ: 90°
• Cell volume: 891.67 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0853
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2538
• Weighted residual factors for all reflections included in the refinement: 0.262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0341
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No