Information card for entry 4024435

Structure parameters

• Formula: C48 H40 N2 O2
• Calculated formula: C48 H40 N2 O2
• SMILES: O=C(N(c1ccc(c2ccc(cc2)c2ccccc2)cc1)CC)c1cc(ccc1)C(=O)N(c1ccc(cc1)c1ccc(c2ccccc2)cc1)CC
• 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: 10.391 ± 0.0019 Å
• b: 19.155 ± 0.004 Å
• c: 19.178 ± 0.004 Å
• α: 107.102 ± 0.002°
• β: 93.505 ± 0.003°
• γ: 91.272 ± 0.002°
• Cell volume: 3638.3 ± 1.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No