Information card for entry 7061671

Structure parameters

• Formula: C33 H22 Cl2 F3 N3 O3
• Calculated formula: C33 H22 Cl2 F3 N3 O3
• SMILES: Clc1cc2[C@H]3[C@@](N(=O)=O)([C@H](Oc2cc1)C(F)(F)F)[C@@H](Cc1nn(c(c31)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1.Clc1cc2[C@@H]3[C@](N(=O)=O)([C@@H](Oc2cc1)C(F)(F)F)[C@H](Cc1nn(c(c31)c1ccccc1)c1ccc(Cl)cc1)c1ccccc1
• 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: 8.4663 ± 0.0007 Å
• b: 12.6932 ± 0.0012 Å
• c: 13.86 ± 0.0013 Å
• α: 79.867 ± 0.008°
• β: 78.202 ± 0.007°
• γ: 85.035 ± 0.007°
• Cell volume: 1433.3 ± 0.2 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: 0.1474
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No