Information card for entry 7154107

Structure parameters

• Formula: C35 H39 N5 O7
• Calculated formula: C35 H39 N5 O7
• SMILES: c1cccc2[C@]34C(=O)N(Cc5ccc(Cn6cc(CO[C@H]7[C@@H]([C@@H]([C@@H]8CCCN48)[C@H]3C(=O)OCC)O[C@H]3[C@@H]7OC(C)(C)O3)nn6)cc5)c12
• 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: 10.104 ± 0.0004 Å
• b: 15.7277 ± 0.0007 Å
• c: 10.7107 ± 0.0004 Å
• α: 90°
• β: 106.895 ± 0.002°
• γ: 90°
• Cell volume: 1628.6 ± 0.12 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: 0.0585
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No