Information card for entry 4026858

Structure parameters

• Formula: C50 H56 O8
• Calculated formula: C50 H56 O8
• SMILES: C(=O)(OCC)C1(Cc2ccc(cc2)CC=CCc2ccc(CC(C(=O)OCC)(Cc3ccc(cc3)CC=CCc3ccc(cc3)C1)C(=O)OCC)cc2)C(=O)OCC
• Title of publication: Diversity-Oriented Approach to Macrocyclic Cyclophane Derivatives by Suzuki-Miyaura Cross-Coupling and Olefin Metathesis as Key Steps
• Authors of publication: Sambasivarao Kotha; Arjun S. Chavan; Mobin Shaikh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 482 - 489
• a: 7.2962 ± 0.0004 Å
• b: 9.4 ± 0.0004 Å
• c: 16.2416 ± 0.0008 Å
• α: 85.924 ± 0.004°
• β: 84.034 ± 0.004°
• γ: 72.977 ± 0.004°
• Cell volume: 1058.38 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No