Information card for entry 7062903

Structure parameters

• Formula: C15 H15 N O10
• Calculated formula: C15 H15 N O10
• SMILES: O=C([O-])C1OC(C(=O)O)=CC(=O)C=1.OC(=O)/C=C/c1c[nH+]ccc1.O.O
• Title of publication: Hydrogen-bond-assisted topochemical synthesis of a multivalent zwitterionic tetramer via concomitant cross- and homo [2+2] photocycloadditions. Theoretical antiviral activity against SARS-CoV-2
• Authors of publication: Escalona, Ana; Heinemann, Frank W.; Briceño, Alexander; Alvarado, Ysaias J.; Paz, José Luis; Lossada, Carla; González-Paz, Lenin; Toro, Robert; Henao, José Antonio
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 43
• Pages of publication: 19925 - 19932
• a: 7.4691 ± 0.0002 Å
• b: 10.2107 ± 0.0002 Å
• c: 11.3913 ± 0.0002 Å
• α: 71.336 ± 0.002°
• β: 78.812 ± 0.002°
• γ: 77.041 ± 0.002°
• Cell volume: 795.04 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0389
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No