Information card for entry 4034011

Structure parameters

• Formula: C33 H30 Br N5 O4
• Calculated formula: C33 H30 Br N5 O4
• SMILES: Brc1ccc(cc1)[C@@H]1[C@@]2(c3ccccc3N(C)C2=O)C(=C(N)[C@]21C(=O)N(N=C2C)c1ccccc1)C#N.O=C(OCC)C
• Title of publication: Bifunctional Squaramide-Catalyzed Asymmetric [3 + 2] Cyclization of 2-(1-Methyl-2-oxoindolin-3-yl)malononitriles with Unsaturated Pyrazolones To Construct Spirooxindole-Fused Spiropyrazolones.
• Authors of publication: Lin, Ye; Zhao, Bo-Liang; Du, Da-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10209 - 10220
• a: 13.207 ± 0.003 Å
• b: 13.296 ± 0.003 Å
• c: 34.839 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6118 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No