Information card for entry 4032389

Structure parameters

• Formula: C34 H32 N4 O4
• Calculated formula: C34 H32 N4 O4
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1[C@@H]1C(=C([C@H]2CCc2ccccc2)C(=O)OCC)C[C@H](c2ccc(C#N)cc2)C([C@H]1C)(C#N)C#N)C.O=C1N(C(=O)[C@@H]2[C@H]1[C@H]1C(=C([C@@H]2CCc2ccccc2)C(=O)OCC)C[C@@H](c2ccc(C#N)cc2)C([C@@H]1C)(C#N)C#N)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: 19.1282 ± 0.0004 Å
• b: 12.24 ± 0.0002 Å
• c: 25.3264 ± 0.0005 Å
• α: 90°
• β: 97.9603 ± 0.0018°
• γ: 90°
• Cell volume: 5872.5 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No