Information card for entry 7159670

Structure parameters

• Formula: C36 H29 N3 O5
• Calculated formula: C36 H29 N3 O5
• SMILES: c1cc(C)ccc1N1C(=C(C(=O)OC)c2c(c3c(cccc3)[nH]2)C21c1c(cccc1)N(Cc1ccccc1)C2=O)C(=O)OC
• Title of publication: Construction of diverse spirooxindoles <i>via</i> a domino reaction of arylamines, but-2-ynedioates and 3-hydroxy-3-(indol-3-yl)indolin-2-ones.
• Authors of publication: Zhu, Ling-Yun; Sun, Jing; Liu, Dan; Yan, Chao-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 47
• Pages of publication: 9392 - 9397
• a: 13.0387 ± 0.0013 Å
• b: 18.89 ± 0.002 Å
• c: 14.4657 ± 0.0015 Å
• α: 90°
• β: 106.702 ± 0.003°
• γ: 90°
• Cell volume: 3412.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1448
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No