Information card for entry 4023345

Structure parameters

• Chemical name: Ethyl 5-(4-chlorobenzoyl)-3-cyano-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-1- phenyl-2,3-dihydro-1H-pyrrole-3-carboxylate
• Formula: C34 H27 Cl2 N2 O4
• Calculated formula: C34 H26 Cl2 N2 O4
• SMILES: [C@@]1(C(=C(C(=O)c2ccc(cc2)Cl)N([C@@H]1c1ccc(cc1)OC)c1ccccc1)c1ccc(cc1)Cl)(C(=O)OCC)C#N.[C@]1(C(=C(C(=O)c2ccc(cc2)Cl)N([C@H]1c1ccc(cc1)OC)c1ccccc1)c1ccc(cc1)Cl)(C(=O)OCC)C#N
• Title of publication: Synthesis of Highly Substituted 2,3-Dihydro-1H-pyrrole Derivatives via a Tandem Regioselective Addition of Nitrones to 1,3-Enynes with Subsequent Rearrangement
• Authors of publication: Sivaperuman Saravanan; Ismail Abulkalam Azath; Shanmugam Muthusubramanian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2323 - 2329
• a: 15.2318 ± 0.0005 Å
• b: 10.6472 ± 0.0004 Å
• c: 19.2838 ± 0.0007 Å
• α: 90°
• β: 106.953 ± 0.001°
• γ: 90°
• Cell volume: 2991.47 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No