Information card for entry 7106883

Structure parameters

• Formula: C42 H38 Br2 O4
• Calculated formula: C42 H38 Br2 O4
• SMILES: Brc1ccc(cc1)/C=C(\C(=O)OCC)C1=C[C@H](c2ccccc2)[C@@](CC1)(/C=C/c1ccccc1)/C(=C/c1ccc(Br)cc1)C(=O)OCC.Brc1ccc(cc1)/C=C(\C(=O)OCC)C1=C[C@@H](c2ccccc2)[C@](CC1)(/C=C/c1ccccc1)/C(=C/c1ccc(Br)cc1)C(=O)OCC
• Title of publication: Synthesis of substituted [3]dendralenes and their unique cycloaddition reactions
• Authors of publication: Rekha Singh; Sunil K. Ghosh
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10809
• a: 10.8198 ± 0.0016 Å
• b: 13.068 ± 0.002 Å
• c: 13.544 ± 0.002 Å
• α: 103.008 ± 0.014°
• β: 105.267 ± 0.013°
• γ: 97.518 ± 0.014°
• Cell volume: 1762.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No