Information card for entry 4037207

Structure parameters

• Formula: C35 H36 N2 O4
• Calculated formula: C35 H36 N2 O4
• SMILES: N1(C(=O)[C@@]2(O[C@]3(N(C(=O)C(=C3C2)Cc2ccccc2)C2CCCCC2)OCC)c2ccccc12)Cc1ccccc1.N1(C(=O)[C@]2(O[C@@]3(N(C(=O)C(=C3C2)Cc2ccccc2)C2CCCCC2)OCC)c2ccccc12)Cc1ccccc1
• Title of publication: Isocyanide-Based Multicomponent Bicyclization with Substituted Allenoate and Isatin: Synthesis of Unusual Spirooxindole Containing [5.5]-Fused Heterocycle.
• Authors of publication: Tang, Zhongzhong; Liu, Zhiqiang; An, Yu; Jiang, Ruolan; Zhang, Xinglu; Li, Chunju; Jia, Xueshun; Li, Jian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9158 - 9166
• a: 8.552 ± 0.0012 Å
• b: 28.963 ± 0.004 Å
• c: 12.2072 ± 0.0018 Å
• α: 90°
• β: 109.547 ± 0.002°
• γ: 90°
• Cell volume: 2849.4 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No