Information card for entry 7224748

Structure parameters

• Formula: C33 H29 Br Cl N O4
• Calculated formula: C33 H29 Br Cl N O4
• SMILES: Brc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3CC(=C2C(=O)OCC)/C(=C/c2cc(Cl)ccc2)Cc2ccccc2)cc1.Brc1ccc([C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3CC(=C2C(=O)OCC)/C(=C/c2cc(Cl)ccc2)Cc2ccccc2)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: 10.4479 ± 0.0002 Å
• b: 20.6292 ± 0.0003 Å
• c: 27.0817 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5836.97 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No