Information card for entry 4036545

Structure parameters

• Formula: C24 H40 N4 O6 S2
• Calculated formula: C24 H40 N4 O6 S2
• SMILES: S(=O)(C)C.S(=O)(C)C.O=C1N[C@H](C(=O)NCCNC(=O)[C@@H](NC(=O)c2cc1ccc2)C(C)C)C(C)C
• Title of publication: Macrocycle Synthesis by Chloride-Templated Amide Bond Formation.
• Authors of publication: Martí-Centelles, Vicente; Burguete, M. Isabel; Luis, Santiago V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 2143 - 2147
• a: 9.61329 ± 0.00018 Å
• b: 9.54113 ± 0.00015 Å
• c: 16.1853 ± 0.0003 Å
• α: 90°
• β: 96.3113 ± 0.0018°
• γ: 90°
• Cell volume: 1475.55 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No