Information card for entry 4032390

Structure parameters

• Formula: C35 H35 N3 O6
• Calculated formula: C35 H35 N3 O6
• SMILES: O=C1N(C)C(=O)[C@H]2[C@@H]1[C@@H](CCc1ccccc1)C(=C1[C@H]2[C@H]([C@@]([C@@H](C1)c1ccc(cc1)C#N)(C#N)C(=O)OC)C)C(=O)OCC.O=C1N(C)C(=O)[C@@H]2[C@H]1[C@H](CCc1ccccc1)C(=C1[C@@H]2[C@@H]([C@]([C@H](C1)c1ccc(cc1)C#N)(C#N)C(=O)OC)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: 10.7283 ± 0.0003 Å
• b: 11.4578 ± 0.0004 Å
• c: 14.3942 ± 0.0003 Å
• α: 97.385 ± 0.002°
• β: 97.614 ± 0.002°
• γ: 113.028 ± 0.003°
• Cell volume: 1582.16 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No