Information card for entry 7061922

Structure parameters

• Formula: C19 H20 N2 O4
• Calculated formula: C19 H20 N2 O4
• SMILES: c1cccc(c1)CN(C(=O)C)CC(=O)Nc1c(cccc1)C(=O)OC
• Title of publication: Deciphering C–H⋯O/X weak hydrogen bonding and halogen bonding interactions in aromatic peptoids
• Authors of publication: Purushotham, Manasa; Paul, Bishwajit; Gajula, Siva Nageswara Rao; Sahariah, Biswajit; Sonti, Rajesh
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 41
• Pages of publication: 19648 - 19657
• a: 8.4482 ± 0.0019 Å
• b: 10.535 ± 0.003 Å
• c: 10.731 ± 0.003 Å
• α: 101.727 ± 0.012°
• β: 97.628 ± 0.011°
• γ: 104.253 ± 0.013°
• Cell volume: 889.4 ± 0.4 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: 0.1213
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No