Information card for entry 7111206

Structure parameters

• Formula: C15 H14 I N O4
• Calculated formula: C15 H14 I N O4
• SMILES: [C@@H]1([C@H]2C=CN(C(=O)OC)[C@@H]1OC(=O)[C@H]2c1ccccc1)I.[C@H]1([C@@H]2C=CN(C(=O)OC)[C@H]1OC(=O)[C@@H]2c1ccccc1)I
• Title of publication: One pot synthesis of nitrogen-containing polycyclic δ-lactones by double nucleophilic addition of bis(trimethylsilyl)ketene acetals to pyridinesAll new compounds described in this paper were fully characterized by 200 and 400 MHz 1H NMR, 50 or 100 MHz 13C NMR, mass spectrometry and/or elemental analyses.
• Authors of publication: Rudler, Henri; Denise, Bernard; Parlier, Andrée; Daran, Jean-Claude
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 9
• Pages of publication: 940
• a: 6.1448 ± 0.0005 Å
• b: 12.5047 ± 0.0012 Å
• c: 18.9654 ± 0.0014 Å
• α: 90°
• β: 92.967 ± 0.006°
• γ: 90°
• Cell volume: 1455.3 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No