Information card for entry 2202392

Structure parameters

• Chemical name: Ethyl 7-oxo-4-phenyltricyclo[4.2.1.0^2,5^]non-3-ene-3-carboxylate
• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: O=C1C[C@@H]2[C@H]3C(=C([C@H]3[C@H]1C2)c1ccccc1)C(=O)OCC.O=C1C[C@H]2[C@@H]3C(=C([C@@H]3[C@@H]1C2)c1ccccc1)C(=O)OCC
• Title of publication: Ethyl 7-oxo-4-phenyltricyclo[4.2.1.0^2,5^]non-3-ene-3-carboxylate
• Authors of publication: Tam, William; Lough, Alan J.; Jordan, Robert W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1685 - o1686
• a: 16.2196 ± 0.0004 Å
• b: 18.2187 ± 0.0004 Å
• c: 10.0604 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2972.85 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes