Information card for entry 2012398

Structure parameters

• Chemical name: Diethyl 1-(p-fluorophenyl)-5-oxo-3-(2-thienyl)pyrrolidine-2,2-dicarboxylate
• Formula: C20 H20 F N O5 S
• Calculated formula: C20 H20 F N O5 S
• SMILES: CCOC(=O)C1(C(=O)OCC)N(C(=O)CC1c1cccs1)c1ccc(cc1)F
• Title of publication: Diethyl 1-(<i>p</i>-fluorophenyl)-5-oxo-3-(2-thienyl)pyrrolidine-2,2-dicarboxylate
• Authors of publication: Usman, Anwar; Razak, Ibrahim Abdul; Chantrapromma, Suchada; Fun, Hoong-Kun; Ray, Jayanta Kumar; Das Adhikari, Sujit; Datta, Bishnu Pada
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1441 - 1442
• a: 9.656 ± 0.0002 Å
• b: 10.1195 ± 0.0001 Å
• c: 12.3126 ± 0.0002 Å
• α: 110.704 ± 0.001°
• β: 92.659 ± 0.001°
• γ: 115.856 ± 0.001°
• Cell volume: 983.58 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes