Information card for entry 7113130

Structure parameters

• Formula: C10 H10 N2 O3
• Calculated formula: C10 H10 N2 O3
• SMILES: N(=O)(=O)[C@@H]([C@@H]1NC(=O)c2c1cccc2)C.N(=O)(=O)[C@H]([C@H]1NC(=O)c2c1cccc2)C
• Title of publication: Tandem driven dynamic combinatorial resolution via Henry‒iminolactone rearrangement
• Authors of publication: Angelin, Marcus; Vongvilai, Pornrapee; Fischer, Andreas; Ramström, Olof
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 768 - 770
• a: 5.5118 ± 0.0007 Å
• b: 10.8225 ± 0.0009 Å
• c: 16.149 ± 0.002 Å
• α: 90°
• β: 99.653 ± 0.008°
• γ: 90°
• Cell volume: 949.67 ± 0.19 ų
• Cell temperature: 299 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102881
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No