Information card for entry 4029670

Structure parameters

• Formula: C30 H22 Br2 O4
• Calculated formula: C30 H22 Br2 O4
• SMILES: c1(c2ccc(c1)CCc1cc(c(CC2)cc1)C(=O)Oc1ccc(cc1)Br)C(=O)Oc1ccc(cc1)Br
• Title of publication: Synthesis, chiral resolution, and absolute configuration of dissymmetric 4,15-difunctionalized [2.2]paracyclophanes.
• Authors of publication: Meyer-Eppler, Georg; Sure, Rebecca; Schneider, Andreas; Schnakenburg, Gregor; Grimme, Stefan; Lützen, Arne
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6679 - 6687
• a: 6.801 ± 0.0002 Å
• b: 16.1651 ± 0.0005 Å
• c: 22.3501 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2457.14 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No