Information card for entry 1504700

Structure parameters

• Formula: C49 H51 N7 O20
• Calculated formula: C49 H50.384 N7 O20
• SMILES: O=C1N2CC[NH+](CCN3C(=O)c4cc5C(=O)N(CC[NH+](CCN6C(=O)c7cc1c(cc7C6=O)C2=O)C)C(=O)c5cc4C3=O)C.[O-]C(=O)c1cc(ccc1)C(=O)[O-].O=C(O)c1cc(ccc1)C(=O)O.O=CN(C)C.O.O.O
• Title of publication: Cyclophane capsule motifs with side pockets.
• Authors of publication: Kang, Sung Ok; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 2677 - 2680
• a: 19.8342 ± 0.0009 Å
• b: 12.1501 ± 0.0006 Å
• c: 19.4378 ± 0.0009 Å
• α: 90°
• β: 90.566 ± 0.001°
• γ: 90°
• Cell volume: 4684 ± 0.4 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: 0.0815
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No