Information card for entry 1512392

Structure parameters

• Formula: C27 H23 Cl N2 O4
• Calculated formula: C27 H23 Cl N2 O4
• SMILES: COc1ccc(cc1)[C@H]1N(Cc2ccc(cc2)Cl)C(=O)[C@@H]([C@@]1(C#N)C(=O)OC)c1ccccc1
• 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: 7.7223 ± 0.0005 Å
• b: 10.6112 ± 0.0007 Å
• c: 29.009 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2377.1 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No