Information card for entry 1554811

Structure parameters

• Formula: C34 H30 N2 O7
• Calculated formula: C34 H30 N2 O7
• SMILES: O(C(=O)[C@H]1[C@@]2(C(=O)N(N=C2C)c2ccccc2)C[C@H]2C(=O)c3c(O[C@@H]2[C@]21c1c(OC2=O)cccc1)cccc3)C(C)(C)C
• Title of publication: A bifunctional pyrazolone‒chromone synthon directed organocatalytic double Michael cascade reaction: forging five stereocenters in structurally diverse hexahydroxanthones
• Authors of publication: Liu, Xiong-Li; Zuo, Xiong; Wang, Jun-Xin; Chang, Shun-qin; Wei, Qi-Di; Zhou, Ying
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1485
• a: 9.7212 ± 0.0001 Å
• b: 10.3208 ± 0.0001 Å
• c: 28.5171 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861.14 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No