Information card for entry 4024436

Structure parameters

• Formula: C50 H42 Cl6 N2 O2
• Calculated formula: C50 H42 Cl6 N2 O2
• 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: 30.709 ± 0.005 Å
• b: 8.4717 ± 0.0014 Å
• c: 18.198 ± 0.003 Å
• α: 90°
• β: 111.575 ± 0.002°
• γ: 90°
• Cell volume: 4402.6 ± 1.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No