Information card for entry 1512389

Structure parameters

• Formula: C21 H19 Cl N2 O3
• Calculated formula: C21 H19 Cl N2 O3
• SMILES: [C@]1([C@H](N(C(=O)[C@@H]1C)Cc1ccc(Cl)cc1)c1ccccc1)(C(=O)OC)C#N.[C@@]1([C@@H](N(C(=O)[C@H]1C)Cc1ccc(Cl)cc1)c1ccccc1)(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: 7.369 ± 0.0004 Å
• b: 9.0521 ± 0.0007 Å
• c: 15.6231 ± 0.0011 Å
• α: 74.152 ± 0.003°
• β: 87.885 ± 0.004°
• γ: 70.465 ± 0.009°
• Cell volume: 943.11 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No