Information card for entry 4032386

Structure parameters

• Formula: C27 H27 N3 O6
• Calculated formula: C27 H27 N3 O6
• SMILES: C12=C([C@H](c3ccc(cc3)C#N)[C@H]3[C@@H]([C@@H]1[C@@H](C)[C@@H]1[C@H](C2)C(=O)N(C1=O)C)C(=O)N(C3=O)C)C(=O)OCC.C12=C([C@@H](c3ccc(cc3)C#N)[C@@H]3[C@H]([C@H]1[C@H](C)[C@H]1[C@@H](C2)C(=O)N(C1=O)C)C(=O)N(C3=O)C)C(=O)OCC
• 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: 16.7281 ± 0.0004 Å
• b: 10.2986 ± 0.00017 Å
• c: 16.3055 ± 0.0004 Å
• α: 90°
• β: 116.342 ± 0.003°
• γ: 90°
• Cell volume: 2517.36 ± 0.12 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: 0.0723
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No