Information card for entry 4034057

Structure parameters

• Formula: C27 H22 Cl N3 O8
• Calculated formula: C27 H22 Cl N3 O8
• SMILES: Clc1cc2[C@]3(C(=O)N(c2cc1)Cc1ccccc1)[C@@H](O)c1cc(N(=O)=O)cc(N(=O)=O)c1C[C@@H]3C(=O)OCC
• Title of publication: Protecting Group-Directed Diastereodivergent Synthesis of Chiral Tetrahydronaphthalene-Fused Spirooxindoles via Bifunctional Tertiary Amine Catalysis.
• Authors of publication: Wang, Biao; Wang, Xiao-Hui; Huang, Wei; Zhou, Jin; Zhu, Hong-Ping; Peng, Cheng; Han, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10349 - 10361
• a: 7.5537 ± 0.0007 Å
• b: 12.8817 ± 0.0011 Å
• c: 13.5102 ± 0.0013 Å
• α: 107.124 ± 0.008°
• β: 94.728 ± 0.008°
• γ: 90.025 ± 0.007°
• Cell volume: 1251.6 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No