Information card for entry 4027334

Structure parameters

• Formula: C12 H13 N O4
• Calculated formula: C12 H13 N O4
• SMILES: O1[C@H]([C@@H](c2c1cc(cc2)C)CN(=O)=O)C(=O)C
• Title of publication: Enantioselective Synthesis of trans-Dihydrobenzofurans via Primary Amine-Thiourea Organocatalyzed Intramolecular Michael Addition
• Authors of publication: Aidang Lu; Keling Hu; Youming Wang; Haibin Song; Zhenghong Zhou; Jianxin Fang; Chuchi Tang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6208 - 6214
• a: 6.34 ± 0.001 Å
• b: 8.649 ± 0.0012 Å
• c: 21.069 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.3 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No