Information card for entry 1518716

Structure parameters

• Formula: C42 H55 Cl2 N5 O10
• Calculated formula: C42 H55 Cl2 N5 O10
• SMILES: Clc1c(O)c(Cl)cc(C[C@H](NC(=O)[C@H]2N3C(=O)[C@@H](NC(=O)C)CCCNC(=O)CCc4cccc(C=CCc5ccc(O[C@@H](C2)C3)cc5)c4)C(=O)N)c1.OC.OC.OC
• Title of publication: Large ring-forming alkylations provide facile access to composite macrocycles
• Authors of publication: Rose, Tristan E.; Lawson, Kenneth V.; Harran, Patrick. G.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2219
• a: 25.187 ± 0.006 Å
• b: 8.1556 ± 0.0019 Å
• c: 21.154 ± 0.005 Å
• α: 90°
• β: 99.308 ± 0.003°
• γ: 90°
• Cell volume: 4288.1 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No