Information card for entry 2200916

Structure parameters

• Chemical name: 2,5-Dicarboethoxy-3,4-diphenylcyclopentadienone
• Formula: C23 H20 O5
• Calculated formula: C23 H20 O5
• SMILES: O=C1C(=C(C(=C1C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC
• Title of publication: Diethyl 2-oxo-4,5-diphenylcyclopentane-1,3-dicarboxylate
• Authors of publication: Grossie, David A.; Feld, William A.; Reinhardt, Bruce A.; Bernal, David; Dyar, Heather; Khan, Ilyas; Koussa, Jack; Krall, Holly; Kuhr, Ida; Sawyer, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o8 - o9
• a: 10.697 ± 0.003 Å
• b: 18.228 ± 0.004 Å
• c: 11.202 ± 0.002 Å
• α: 90°
• β: 115.02 ± 0.02°
• γ: 90°
• Cell volume: 1979.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.13
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes