Information card for entry 1515082

Structure parameters

• Formula: C26.5 H22 Cl3 N O3
• Calculated formula: C26.5 H22 Cl3 N O3
• SMILES: ClCCl.ClCCl.O=C1C=CC2(C=C1)C(=C1c3c(C[C@H]4COC(=O)N2[C@H]14)cccc3)c1ccccc1
• Title of publication: Combined α,α-dialkylprolinol ether/Brønsted acid promotes Mannich reactions of aldehydes with unactivated imines. An entry to anti-configured propargylic amino alcohols
• Authors of publication: Gómez-Bengoa, Enrique; Jiménez, Jacqueline; Lapuerta, Irati; Mielgo, Antonia; Oiarbide, Mikel; Otazo, Itziar; Velilla, Irene; Vera, Silvia; Palomo, Claudio
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2949
• a: 10.149 ± 0.0001 Å
• b: 11.5785 ± 0.0001 Å
• c: 19.7361 ± 0.0001 Å
• α: 90°
• β: 93.295 ± 0.001°
• γ: 90°
• Cell volume: 2315.36 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No