Information card for entry 7152015

Structure parameters

• Formula: C26 H37 N O6
• Calculated formula: C26 H37 N O6
• SMILES: O(C(=O)N[C@@H]1[C@@H](C(=O)OCC)[C@H](C(=O)OCC)[C@@H](C=C1C(C)C)C(C)C)Cc1ccccc1.O(C(=O)N[C@H]1[C@H](C(=O)OCC)[C@@H](C(=O)OCC)[C@H](C=C1C(C)C)C(C)C)Cc1ccccc1
• Title of publication: Practical three-component synthesis of crowded arenes with donor-acceptor substitution.
• Authors of publication: Fichtler, Robert; Neudörfl, Jörg-M; Jacobi von Wangelin, Axel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7224 - 7236
• a: 13.7746 ± 0.0009 Å
• b: 11.7176 ± 0.0008 Å
• c: 19.9018 ± 0.0012 Å
• α: 90°
• β: 127.838 ± 0.004°
• γ: 90°
• Cell volume: 2536.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No