Information card for entry 7158468

Structure parameters

• Formula: C48 H94 Cl8 N12 O9
• Calculated formula: C48 H91.4 Cl8 N12 O8.96195
• Title of publication: Controlling chirality in the synthesis of 4 + 4 diastereomeric amine macrocycles derived from <i>trans</i>-1,2-diaminocyclopentane and 2,6-diformylpyridine.
• Authors of publication: Fedorowicz, Dominika; Banach, Sylwia; Koza, Patrycja; Frydrych, Rafał; Ślepokura, Katarzyna; Gregoliński, Janusz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 1080 - 1094
• a: 12.441 ± 0.002 Å
• b: 12.772 ± 0.002 Å
• c: 20.693 ± 0.004 Å
• α: 75.36 ± 0.02°
• β: 79.83 ± 0.02°
• γ: 89.7 ± 0.02°
• Cell volume: 3128.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No