Information card for entry 1519947

Structure parameters

• Formula: C45 H38 Cl2 N4 O4
• Calculated formula: C45 H38 Cl2 N4 O4
• SMILES: c12cccc3c1c(ccc3)[nH]c([C@@H]1C(=C)OCc3c(CO[C@@H](C(=C)OCc4c(CO1)cccc4)c1[nH]c4cccc5c4c(ccc5)n1)cccc3)n2.C(Cl)Cl.c12cccc3c1c(ccc3)[nH]c([C@H]1C(=C)OCc3c(CO[C@H](C(=C)OCc4c(CO1)cccc4)c1[nH]c4cccc5c4c(ccc5)n1)cccc3)n2.C(Cl)Cl
• Title of publication: Remote stereoselective deconjugation of α,β-unsaturated esters by simple amidation reactions
• Authors of publication: Vishe, Mahesh; Hrdina, Radim; Poblador-Bahamonde, Amalia I.; Besnard, Céline; Guénée, Laure; Bürgi, Thomas; Lacour, Jérôme
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4923
• a: 9.5715 ± 0.0003 Å
• b: 18.5858 ± 0.0004 Å
• c: 23.8686 ± 0.0008 Å
• α: 67.485 ± 0.003°
• β: 81.597 ± 0.003°
• γ: 88.411 ± 0.002°
• Cell volume: 3878.5 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No