Information card for entry 7061670

Structure parameters

• Formula: C38 H33 Cl F3 N O9
• Calculated formula: C38 H33 Cl F3 N O9
• SMILES: Clc1cc2[C@H]3C4=C(O[C@@H](c5cc(OC)c(O)cc5)CC4=O)C[C@@H]([C@@]3(N(=O)=O)[C@@H](Oc2cc1)C(F)(F)F)c1ccc(O)c(OC)c1.c1c(cccc1)C.Clc1cc2[C@@H]3C4=C(O[C@H](c5cc(OC)c(O)cc5)CC4=O)C[C@H]([C@]3(N(=O)=O)[C@H](Oc2cc1)C(F)(F)F)c1ccc(O)c(OC)c1.c1c(cccc1)C
• Title of publication: Highly diastereoselective annulation of 2-substituted 3-nitro-2H-chromenes with hemicurcuminoids and curcuminoids via a double and triple Michael reaction cascade
• Authors of publication: Zimnitskiy, Nikolay S.; Barkov, Alexey Yu.; Kochnev, Ivan A.; Kutyashev, Igor B.; Korotaev, Vladislav Yu.; Sosnovskikh, Vyacheslav Ya.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 33
• Pages of publication: 16047 - 16057
• a: 8.9834 ± 0.001 Å
• b: 11.4504 ± 0.0011 Å
• c: 19.4781 ± 0.0018 Å
• α: 73.898 ± 0.008°
• β: 86.642 ± 0.008°
• γ: 83.762 ± 0.008°
• Cell volume: 1912.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.177662
• Residual factor for significantly intense reflections: 0.073808
• Weighted residual factors for all reflections included in the refinement: 0.225982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04314
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No