Information card for entry 7155102

Structure parameters

• Formula: C16 H13 Cl2 N O4
• Calculated formula: C16 H13 Cl2 N O4
• SMILES: Cc1ccc(cc1)NC1=C(Cl)C(=O)O[C@@H]1[C@H](O)c1ccc(Cl)o1.Cc1ccc(cc1)NC1=C(Cl)C(=O)O[C@H]1[C@@H](O)c1ccc(Cl)o1
• Title of publication: Thermodynamically driven, syn-selective vinylogous aldol reaction of tetronamides.
• Authors of publication: Karak, Milandip; Barbosa, Luiz C. A.; Acosta, Jaime A. M.; Sarotti, Ariel M.; Boukouvalas, John
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 4897 - 4907
• a: 14.7051 ± 0.0013 Å
• b: 7.9191 ± 0.0007 Å
• c: 26.746 ± 0.002 Å
• α: 90°
• β: 93.6625 ± 0.0013°
• γ: 90°
• Cell volume: 3108.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No