Information card for entry 1503513

Structure parameters

• Formula: C16 H11 N O5
• Calculated formula: C16 H11 N O5
• SMILES: O=C1NC(=O)[C@@H]2[C@H]1[C@@]1(O[C@H]2C=C1)c1oc(cc1)c1occc1
• Title of publication: Reactivity of long conjugated systems: selectivity of Diels-Alder cycloaddition in oligofurans.
• Authors of publication: Gidron, Ori; Shimon, Linda J. W.; Leitus, Gregory; Bendikov, Michael
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 502 - 505
• a: 6.0151 ± 0.0012 Å
• b: 10.963 ± 0.002 Å
• c: 20.032 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1321 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No