Information card for entry 1503060

Structure parameters

• Formula: C16 H20 N4 O7
• Calculated formula: C16 H20 N4 O7
• SMILES: O(C)C[C@H]1O[C@@H]2O[C@H]1[C@@H](/C=N/Nc1ccc(N(=O)=O)cc1N(=O)=O)C[C@@H]2C
• Title of publication: Skeletal diversity via cationic rearrangements of substituted dihydropyrans.
• Authors of publication: Medeiros, Matthew R.; Narayan, Radha S.; McDougal, Nolan T.; Schaus, Scott E.; Porco, Jr, John A
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 3222 - 3225
• a: 9.757 ± 0.008 Å
• b: 29.99 ± 0.02 Å
• c: 11.97 ± 0.009 Å
• α: 90°
• β: 98.61 ± 0.019°
• γ: 90°
• Cell volume: 3463 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No