Information card for entry 7120699

Structure parameters

• Formula: C24 H19 N O3
• Calculated formula: C24 H19 N O3
• SMILES: O1[C@]2(Oc3c([C@@H]([C@]41c1c(N(C4=O)C)cccc1)C2)cccc3)c1ccccc1.O1[C@@]2(Oc3c([C@H]([C@@]41c1c(N(C4=O)C)cccc1)C2)cccc3)c1ccccc1
• Title of publication: Metal-Free Diastereoselective Construction of Bridged Ketal Spirooxindoles via Michael Addition-Inspired Sequence
• Authors of publication: Zhu, Yan-Shuo; Zhou, Jing; Jin, Shao-Jing; Dong, Hua-Hui; Guo, Jiao-Mei; Bai, Xu-Guan; Wang, Qi-Lin; Bu, Zhanwei
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.5595 ± 0.0009 Å
• b: 9.7636 ± 0.0009 Å
• c: 10.1483 ± 0.001 Å
• α: 84.753 ± 0.001°
• β: 79.207 ± 0.001°
• γ: 72.889 ± 0.001°
• Cell volume: 888.59 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No