Information card for entry 4024438

Structure parameters

• Formula: C64 H64 N4 O9
• Calculated formula: C64 H64 N4 O9
• SMILES: O=C1N(c2ccc(c3ccc(c4ccc(N(C(=O)c5ccc(C(=O)N(c6ccc(c7ccc(c8ccc(N(C(=O)c9ccc1cc9)CC)cc8)cc7)cc6)CC)cc5)CC)cc4)cc3)cc2)CC.OCC.OCC.O.O.O
• Title of publication: Effect of Aromatic-Aromatic Interactions on the Conformational Stabilities of Macrocycle and Preorganized Structure during Macrocyclization
• Authors of publication: Kosuke Katagiri; Taichi Tohaya; Hyuma Masu; Masahide Tominaga; Isao Azumaya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2804 - 2810
• a: 16.925 ± 0.003 Å
• b: 15.637 ± 0.003 Å
• c: 22.381 ± 0.004 Å
• α: 90°
• β: 103.617 ± 0.004°
• γ: 90°
• Cell volume: 5756.8 ± 1.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.136
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.26
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No