Information card for entry 1512394

Structure parameters

• Formula: C22 H22 N2 O4
• Calculated formula: C22 H22 N2 O4
• SMILES: [C@]1([C@H](N(C(=O)C1)[C@@H](C)c1ccccc1)c1ccc(OC)cc1)(C(=O)OC)C#N
• Title of publication: Stereoselective Synthesis of γ-Lactams from Imines and Cyanosuccinic Anhydrides.
• Authors of publication: Tan, Darlene Q.; Younai, Ashkaan; Pattawong, Ommidala; Fettinger, James C.; Cheong, Paul Ha-Yeon; Shaw, Jared T.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 5126 - 5129
• a: 6.3661 ± 0.0001 Å
• b: 16.2208 ± 0.0004 Å
• c: 18.3651 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1896.44 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0243
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No