Information card for entry 7224750

Structure parameters

• Formula: C26 H27 N O4
• Calculated formula: C26 H27 N O4
• SMILES: OC/C(=C\c1ccccc1)C1=C([C@H]([C@@H]2[C@H](C1)C(=O)N(C2=O)C)c1ccc(OC)cc1)C.OC/C(=C\c1ccccc1)C1=C([C@@H]([C@H]2[C@@H](C1)C(=O)N(C2=O)C)c1ccc(OC)cc1)C
• 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: 14.7213 ± 0.0014 Å
• b: 12.0482 ± 0.001 Å
• c: 13.0935 ± 0.001 Å
• α: 90°
• β: 109.305 ± 0.011°
• γ: 90°
• Cell volume: 2191.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No