Information card for entry 7241638

Structure parameters

• Formula: C16 H22 N2 O4
• Calculated formula: C16 H22 N2 O4
• SMILES: O=C1C(NC(C(=O)NCCC(=O)OC)C(C)C)=CC=CC=C1
• 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: 8.2453 ± 0.0002 Å
• b: 9.1188 ± 0.0003 Å
• c: 11.2435 ± 0.0004 Å
• α: 77.692 ± 0.002°
• β: 86.278 ± 0.002°
• γ: 86.449 ± 0.002°
• Cell volume: 823.19 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.058
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No