Information card for entry 4026857

Structure parameters

• Formula: C50 H56 O8
• Calculated formula: C50 H55 O8
• SMILES: O=C(OCC)C1(C(=O)OCC)Cc2cccc(c2)CC=CCc2cccc(c2)CC(C(=O)OCC)(C(=O)OCC)Cc2cc(CC=CCc3cccc(c3)C1)ccc2
• 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: 11.1092 ± 0.0011 Å
• b: 12.5174 ± 0.0011 Å
• c: 16.9785 ± 0.0016 Å
• α: 74.609 ± 0.008°
• β: 73.57 ± 0.009°
• γ: 78.747 ± 0.008°
• Cell volume: 2164.9 ± 0.4 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: 0.2228
• Residual factor for significantly intense reflections: 0.113
• Weighted residual factors for significantly intense reflections: 0.2631
• Weighted residual factors for all reflections included in the refinement: 0.3049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No