Information card for entry 7246213

Structure parameters

• Formula: C17 H18 N2 O7
• Calculated formula: C17 H18 N2 O7
• SMILES: O=C(N[C@H](C(=O)OC)CC(C)C)c1cc2cc(N(=O)=O)ccc2oc1=O
• Title of publication: Polarization-dependent second harmonic generation in peptide crystals: effects of molecular packing.
• Authors of publication: Nandi, Sujay Kumar; Roy, Samrat; Pal, Bipul; Haldar, Debasish
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 5849 - 5856
• a: 58.307 ± 0.0016 Å
• b: 6.7934 ± 0.0001 Å
• c: 9.0204 ± 0.0002 Å
• α: 90°
• β: 92.252 ± 0.002°
• γ: 90°
• Cell volume: 3570.25 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2909
• Weighted residual factors for all reflections included in the refinement: 0.3087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No