Information card for entry 7241636

Structure parameters

• Formula: C13 H16 N2 O4
• Calculated formula: C13 H16 N2 O4
• SMILES: O=C(NCCC(=O)OC)CNc1c(=O)ccccc1
• Title of publication: N-Arylated peptide: troponyl residue influences the structure and conformation of N-troponylated-(di/tri)-peptides
• Authors of publication: Palai, Bibhuti Bhusana; Sharma, Nagendra K.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 1
• Pages of publication: 131 - 139
• a: 13.8433 ± 0.0012 Å
• b: 11.6707 ± 0.0008 Å
• c: 8.3343 ± 0.0007 Å
• α: 90°
• β: 100.376 ± 0.007°
• γ: 90°
• Cell volume: 1324.48 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1142
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No