Information card for entry 1517828

Structure parameters

• Formula: C33 H26 N4 O13
• Calculated formula: C33 H26 N4 O13
• SMILES: C([C@H](/C=C/[C@H](c1ccccc1)O[C@@H](C)c1ccccc1)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: Remote stereocontrol in the synthesis of acyclic 1,4-diols and 1,4-aminoalcohols from 2-sulfinyl dienes.
• Authors of publication: Fernández de la Pradilla, Roberto; Velado, Marina; Colomer, Ignacio; Simal, Carmen; Viso, Alma; Gornitzka, Heinz; Hemmert, Catherine
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5200 - 5203
• a: 31.994 ± 0.004 Å
• b: 6.1028 ± 0.0007 Å
• c: 16.831 ± 0.002 Å
• α: 90°
• β: 98.394 ± 0.006°
• γ: 90°
• Cell volume: 3251.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1447
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No