Information card for entry 7155103

Structure parameters

• Formula: C16 H13 Cl2 N O4
• Calculated formula: C16 H13 Cl2 N O4
• SMILES: ClC1=C(Nc2ccc(C)cc2)[C@@H](OC1=O)[C@H](O)c1oc(Cl)cc1.ClC1=C(Nc2ccc(C)cc2)[C@H](OC1=O)[C@@H](O)c1oc(Cl)cc1
• 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: 12.8328 ± 0.0002 Å
• b: 26.5383 ± 0.0004 Å
• c: 9.2577 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3152.81 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No