Information card for entry 4028745

Structure parameters

• Formula: C41 H35 N3 O3
• Calculated formula: C41 H35 N3 O3
• SMILES: O=C1N(c2ccc(cc2[C@]21N[C@@H](c1ccccc1)[C@H](C(=O)C)[C@@]12c2c(N(Cc3ccccc3)C1=O)cccc2)C)Cc1ccccc1.O=C1N(c2ccc(cc2[C@@]21N[C@H](c1ccccc1)[C@@H](C(=O)C)[C@]12c2c(N(Cc3ccccc3)C1=O)cccc2)C)Cc1ccccc1
• Title of publication: Synthesis of Pyrrolo(spiro-[2.3']-oxindole)-spiro-[4.3"]-oxindole via 1,3-Dipolar Cycloaddition of Azomethine Ylides with 3-Acetonylideneoxindole
• Authors of publication: Jun-An Xiao; Hong-Gang Zhang; Shan Liang; Ji-Wei Ren; Hua Yang; Xiao-Qing Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11577 - 11583
• a: 12.7517 ± 0.0005 Å
• b: 9.5503 ± 0.0003 Å
• c: 28.7063 ± 0.0011 Å
• α: 90°
• β: 113.504 ± 0.002°
• γ: 90°
• Cell volume: 3205.9 ± 0.2 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: 0.1351
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No