Information card for entry 7108830

Structure parameters

• Formula: C30 H52 F6 N2 O6
• Calculated formula: C30.5 H29.5 F6 N2 O7
• SMILES: FC(F)(F)[C@@]1(N([C@H]2c3cc(OC)ccc3N3[C@](CC[C@@H]3[C@H]2C1)(C(F)(F)F)C(=O)OCC)c1ccc(OC)cc1)C(=O)OCC.FC(F)(F)[C@]1(N([C@@H]2c3cc(OC)ccc3N3[C@@](CC[C@H]3[C@@H]2C1)(C(F)(F)F)C(=O)OCC)c1ccc(OC)cc1)C(=O)OCC
• Title of publication: Gold catalyzed stereoselective tandem hydroamination-formal aza-Diels-Alder reaction of propargylic amino esters
• Authors of publication: Santos Fustero; Paula Bello; Javier Miro; Maria Sanchez-Rosello; Miguel A. Maestro; Javier Gonzalez; Carlos del Pozo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 13
• Pages of publication: 1336 - 1338
• a: 13.3817 ± 0.0003 Å
• b: 13.4222 ± 0.0003 Å
• c: 18.3938 ± 0.0004 Å
• α: 75.085 ± 0.001°
• β: 68.825 ± 0.001°
• γ: 71.238 ± 0.001°
• Cell volume: 2879.44 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No