Information card for entry 7158470

Structure parameters

• Formula: C51 H90 Cl8 N12 O4
• Calculated formula: C51 H90 Cl8 N12 O4
• SMILES: [Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].n1c2cccc1C[NH2+][C@H]1CCC[C@@H]1[NH2+]Cc1nc(ccc1)C[NH2+][C@H]1CCC[C@@H]1[NH2+]Cc1nc(ccc1)C[NH2+][C@@H]1CCC[C@H]1[NH2+]Cc1nc(ccc1)C[NH2+][C@@H]1CCC[C@H]1[NH2+]C2.OC.OC.OC.O
• 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: 12.815 ± 0.003 Å
• b: 14.444 ± 0.003 Å
• c: 16.933 ± 0.005 Å
• α: 92.83 ± 0.02°
• β: 101.95 ± 0.02°
• γ: 90.36 ± 0.02°
• Cell volume: 3062.2 ± 1.3 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: 0.0819
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No