Information card for entry 1553216

Structure parameters

• Formula: C16 H17 Br2 N O4
• Calculated formula: C16 H17 Br2 N O4
• SMILES: Brc1cc2cc(Br)c1OCC=CCCC(=O)N[C@@H](C2)C(=O)OC
• Title of publication: Exploiting ortho-substitution effect on formation of oxygen-containing [10]paracyclophane through ring-closing metathesis
• Authors of publication: Yang, Li; Song, Liqiang; Huang, Chong; Huang, Mingzheng; Liu, Bo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 319
• a: 8.3327 ± 0.0007 Å
• b: 9.5492 ± 0.0009 Å
• c: 11.4501 ± 0.001 Å
• α: 90°
• β: 108.133 ± 0.009°
• γ: 90°
• Cell volume: 865.84 ± 0.14 ų
• Cell temperature: 292.36 ± 0.1 K
• Ambient diffraction temperature: 292.36 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No