Information card for entry 2022632

Structure parameters

• Chemical name: 3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1<i>H</i>,5<i>H</i>-pyrano[3,2-<i>b</i>]pyrrol-5-one
• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• SMILES: O=C1O[C@H]2[C@H](N[C@@H]([C@H]2O)c2ccccc2)C=C1
• Title of publication: 3-Hydroxy-2-phenyl-2,3,3a,7a-tetrahydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis
• Authors of publication: Zukerman-Schpector, Julio; Moro, Angélica V.; dos Santos, Marcelo R.; Correia, Carlos Roque D.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica, Section E: Crystallographic Communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 746 - 751
• a: 5.9638 ± 0.0002 Å
• b: 8.4266 ± 0.0003 Å
• c: 11.0246 ± 0.0004 Å
• α: 90°
• β: 92.779 ± 0.003°
• γ: 90°
• Cell volume: 553.38 ± 0.03 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: 0.0407
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes