Information card for entry 4032871

Structure parameters

• Formula: C26 H27 N O5
• Calculated formula: C26 H27 N O5
• SMILES: O=C1N(c2c([C@@]31[C@@H](C(=C[C@H]3Cc1ccccc1)C(=O)OCC)C(=O)OCC)cccc2)C.O=C1N(c2c([C@]31[C@H](C(=C[C@@H]3Cc1ccccc1)C(=O)OCC)C(=O)OCC)cccc2)C
• Title of publication: Regio- and Diastereoselective Construction of Spirocyclopenteneoxindoles through Phosphine-Catalyzed [3 + 2] Annulation of Methyleneindolinone with Alkynoate Derivatives.
• Authors of publication: Zhang, Jiayong; Cheng, Cheng; Wang, Dian; Miao, Zhiwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10121 - 10128
• a: 11.37 ± 0.004 Å
• b: 9.159 ± 0.003 Å
• c: 21.98 ± 0.007 Å
• α: 90°
• β: 102.338 ± 0.011°
• γ: 90°
• Cell volume: 2236.1 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No