Information card for entry 2023074

Structure parameters

• Chemical name: 8-Benzyl-1-[(4-methylphenyl)sulfonyl]-2,7,8,9-tetrahydro-1<i>H</i>-3,6:10,13-diepoxy-1,8-benzodiazacyclopentadecine ethanol hemisolvate
• Formula: C64 H62 N4 O9 S2
• Calculated formula: C64 H62 N4 O9 S2
• Title of publication: Crystal structure and Hirshfeld surface analysis of 8-benzyl-1-[(4-methyl-phen-yl)sulfon-yl]-2,7,8,9-tetra-hydro-1<i>H</i>-3,6:10,13-diep-oxy-1,8-benzodi-aza-cyclo-penta-decine ethanol hemisolvate.
• Authors of publication: Burkin, Gleb M.; Kvyatkovskaya, Elizaveta A.; Khrustalev, Victor N.; Hasanov, Khudayar I.; Sadikhova, Nurlana D.; Akkurt, Mehmet; Bhattarai, Ajaya
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 418 - 422
• a: 10.7108 ± 0.0002 Å
• b: 11.7817 ± 0.0002 Å
• c: 12.9233 ± 0.0003 Å
• α: 73.831 ± 0.002°
• β: 67.667 ± 0.002°
• γ: 67.38 ± 0.002°
• Cell volume: 1375.62 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No