Information card for entry 7062902

Structure parameters

• Formula: C42 H58 N2 O22 S6
• Calculated formula: C42 H58 N2 O22 S6
• 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: 10.0803 ± 0.0011 Å
• b: 19.8625 ± 0.0019 Å
• c: 14.0812 ± 0.0014 Å
• α: 90°
• β: 110.71 ± 0.003°
• γ: 90°
• Cell volume: 2637.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No