Information card for entry 7132766

Structure parameters

• Formula: C71 H73 Cl3 N4 O16 S2
• Calculated formula: C71 H73 Cl3 N4 O16 S2
• Title of publication: Quantifying macrocyclization-induced strain utilizing <i>N</i>-phenylimides as conformational reporters.
• Authors of publication: Emenike, Bright U.; Shinn, David W.; Spinelle, Ronald A.; Yoo, Barney; Rosario, Ambar M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 30
• Pages of publication: 4040 - 4043
• a: 10.084 ± 0.0006 Å
• b: 15.1221 ± 0.0008 Å
• c: 22.373 ± 0.0013 Å
• α: 100.593 ± 0.002°
• β: 94.039 ± 0.002°
• γ: 95.97 ± 0.002°
• Cell volume: 3321.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No