Information card for entry 7241637

Structure parameters

• Formula: C13 H16 N2 O4
• Calculated formula: C13 H16 N2 O4
• SMILES: O=C(N[C@H](C(=O)OC)C)CNC1=CC=CC=CC1=O
• 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: 6.8111 ± 0.0003 Å
• b: 7.3881 ± 0.0003 Å
• c: 27.5932 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1388.52 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0808
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No