Information card for entry 7108445

Structure parameters

• Formula: C6 H7 N O3
• Calculated formula: C6 H7 N O3
• SMILES: O=C1NC(=O)C=C[C@@]1(O)C
• Title of publication: Enantioselectivity in visible light-induced, singlet oxygen [2+4] cycloaddition reactions (type II photooxygenations) of 2-pyridones
• Authors of publication: Christian Wiegand; Eberhardt Herdtweck; Thorsten Bach
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10195
• a: 7.5139 ± 0.0003 Å
• b: 11.1798 ± 0.0005 Å
• c: 15.9807 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1342.44 ± 0.1 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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: 0.0288
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No