Information card for entry 4029875

Structure parameters

• Formula: C27 H25 Cl N2 O2
• Calculated formula: C27 H25 Cl N2 O2
• SMILES: C\1(=C\c2ccccc2)C(=O)N(C(=O)C1(Nc1ccccc1)c1ccc(cc1)Cl)C(C)(C)C
• Title of publication: Synthesis of Functionalized β-Lactams and Pyrrolidine-2,5-diones through a Metal-Free Sequential Ugi-4CR/Cyclization Reaction.
• Authors of publication: Ghabraie, Elmira; Balalaie, Saeed; Mehrparvar, Saber; Rominger, Frank
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 7926 - 7934
• a: 12.819 ± 0.0006 Å
• b: 10.5217 ± 0.0005 Å
• c: 18.1283 ± 0.0008 Å
• α: 90°
• β: 106.949 ± 0.0012°
• γ: 90°
• Cell volume: 2338.9 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No