Information card for entry 7060948

Structure parameters

• Formula: C58 H59 N16 O8
• Calculated formula: C58 H59 N16 O8
• Title of publication: Design and Synthesis of De Novo Boomerang Shaped Molecules and their In Silico & SERS-based Interactions with SARS-CoV-2 Spike Protein and ACE2
• Authors of publication: Linet, Amrutham; Joseph, Manu M.; Mambatta, Haritha; k, Shamna; varughese, Sunil; Devi, Parukuttyamma Sujatha; Suresch, CH; Maiti, Kaustabh; Neogi, Ishita
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• a: 12.312 ± 0.004 Å
• b: 34.2 ± 0.012 Å
• c: 13.951 ± 0.005 Å
• α: 90°
• β: 104.875 ± 0.005°
• γ: 90°
• Cell volume: 5677 ± 3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2025
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No