Information card for entry 2202393

Structure parameters

• Chemical name: Ethyl 7-exo-acetoxy-4-phenyltricyclo[4.2.1.0^2,5^]non-3-ene-3-carboxylate
• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: O([C@H]1C[C@@H]2[C@H]3C(=C([C@H]3[C@H]1C2)c1ccccc1)C(=O)OCC)C(=O)C
• Title of publication: Ethyl 7-<i>exo</i>-acetoxy-4-phenyltricyclo[4.2.1.0^2,5^]non-3-ene-3-carboxylate
• Authors of publication: Jordan, Robert W.; Tam, William; Lough, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1687 - o1688
• a: 9.751 ± 0.0014 Å
• b: 5.592 ± 0.0009 Å
• c: 15.355 ± 0.0018 Å
• α: 90°
• β: 90.934 ± 0.01°
• γ: 90°
• Cell volume: 837.2 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes