Information card for entry 7224749

Structure parameters

• Formula: C34 H32 Br N O5
• Calculated formula: C34 H32 Br N O5
• SMILES: Brc1ccc([C@H]2C(=C(C(=C\c3ccc(OC)cc3)\Cc3ccccc3)C[C@@H]3[C@H]2C(=O)N(C3=O)C)C(=O)OCC)cc1.Brc1ccc([C@@H]2C(=C(C(=C\c3ccc(OC)cc3)\Cc3ccccc3)C[C@H]3[C@@H]2C(=O)N(C3=O)C)C(=O)OCC)cc1
• Title of publication: Synthesis of highly functionalized [3]dendralenes and their Diels-Alder reaction displaying unexpected regioselectivity
• Authors of publication: Naidu, Gonna Somu; Singh, Rekha; Kumar, Mukesh; Ghosh, Sunil Kumar
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 13.0988 ± 0.0011 Å
• b: 27.6314 ± 0.0014 Å
• c: 8.4212 ± 0.0005 Å
• α: 90°
• β: 93.631 ± 0.007°
• γ: 90°
• Cell volume: 3041.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2324
• Weighted residual factors for all reflections included in the refinement: 0.282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No