Information card for entry 7246211

Structure parameters

• Formula: C20 H16 N2 O7
• Calculated formula: C20 H16 N2 O7
• SMILES: o1c2c(cc(C(=O)N[C@H](C(=O)OC)Cc3ccccc3)c1=O)cc(N(=O)=O)cc2
• 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: 8.2281 ± 0.0001 Å
• b: 10.5056 ± 0.0001 Å
• c: 21.3512 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1845.62 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No