Information card for entry 4023416

Structure parameters

• Formula: C11 H11 N O5
• Calculated formula: C11 H11 N O5
• SMILES: c1(cc(ccc1)[C@@H]([C@H]1COC(=O)C1)O)N(=O)=O
• Title of publication: Organocatalytic and Enantioselective Synthesis of β-(Hydroxyalkyl)-γ-Butyrolactones
• Authors of publication: Saumen Hajra; Aswini Kumar Giri
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3935 - 3937
• a: 6.065 ± 0.001 Å
• b: 5.9654 ± 0.0009 Å
• c: 14.695 ± 0.002 Å
• α: 90°
• β: 91.142 ± 0.005°
• γ: 90°
• Cell volume: 531.55 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No