Information card for entry 4034602

Structure parameters

• Formula: C31 H27 N3 O9
• Calculated formula: C31 H27 N3 O9
• SMILES: O1c2c(C(=O)[C@H]3[C@H]1[C@@H](N(=O)=O)[C@H](c1cccc(N(=O)=O)c1)[C@@]1(c4c(N(C(=O)OC(C)(C)C)C1=O)cccc4)C3)cccc2
• Title of publication: Organocatalytic Reaction of Chromone-Oxindole Synthon: Access to Chromanone-Based Spirocyclohexaneoxindoles with Five Adjacent Stereocenters.
• Authors of publication: Zuo, Xiong; Liu, Xiong-Li; Wang, Jun-Xin; Yao, Yi-Ming; Zhou, Yan-You; Wei, Qi-Di; Gong, Yi; Zhou, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6679 - 6688
• a: 7.5106 ± 0.0004 Å
• b: 8.1242 ± 0.0003 Å
• c: 46.103 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2813.1 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No