Information card for entry 7154106

Structure parameters

• Formula: C27 H33 N5 O7
• Calculated formula: C27 H33 N5 O7
• SMILES: c12ccccc1[C@@]13C(=O)N2CCn2nnc(CO[C@@H]4[C@H]([C@H](CN3C)[C@@H]1C(=O)OCC)O[C@@H]1[C@H]4OC(C)(C)O1)c2
• Title of publication: Rapid assembly of heterocycle grafted macrocycles via tandem one-pot double 1,3-dipolar cycloaddition reaction.
• Authors of publication: Prasanna, R.; Purushothaman, S.; Raghunathan, R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 9375
• a: 10.3833 ± 0.0007 Å
• b: 10.5874 ± 0.0007 Å
• c: 13.2957 ± 0.0009 Å
• α: 90°
• β: 111.926 ± 0.003°
• γ: 90°
• Cell volume: 1355.9 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No