Information card for entry 4032385

Structure parameters

• Formula: C26 H27 Br N2 O6
• Calculated formula: C26 H27 Br N2 O6
• SMILES: Brc1ccc(cc1)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C1C(=O)OCC)C[C@@H]1[C@H]([C@H]3C)C(=O)N(C)C1=O)C(=O)N(C2=O)C.Brc1ccc(cc1)[C@@H]1[C@H]2[C@@H]([C@H]3C(=C1C(=O)OCC)C[C@H]1[C@@H]([C@@H]3C)C(=O)N(C)C1=O)C(=O)N(C2=O)C
• Title of publication: Tuning the Stability and the Reactivity of Substituted [3]Dendralenes for Quick Access to Diverse Copiously Functionalized Fused Polycycles with Step and Atom Economy.
• Authors of publication: Naidu, Gonna Somu; Singh, Rekha; Kumar, Mukesh; Ghosh, Sunil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3648 - 3658
• a: 15.9993 ± 0.0007 Å
• b: 10.8867 ± 0.0005 Å
• c: 16.1051 ± 0.0009 Å
• α: 90°
• β: 114.97 ± 0.006°
• γ: 90°
• Cell volume: 2543 ± 0.2 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: 0.0874
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No