Information card for entry 7158469

Structure parameters

• Formula: C48 H98.6 Cl8 N12 O11.3
• Calculated formula: C48 H80 Cl8.001 N12 O11.347
• 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: 13.082 ± 0.002 Å
• b: 13.444 ± 0.002 Å
• c: 20.564 ± 0.003 Å
• α: 105.35 ± 0.02°
• β: 108.36 ± 0.02°
• γ: 93.77 ± 0.02°
• Cell volume: 3265.9 ± 1 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: 0.0706
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No