Information card for entry 2209675

Structure parameters

• Chemical name: ethyl 3,6-diacetoxy-11-[1-(4- nitrobenzoyloxy)ethyl]tetracyclo[6.4.1.0^2,7^.0^9,12^]trideca-2,4,6,10- tetraene-10-carboxylate
• Formula: C29 H27 N O10
• Calculated formula: C29 H27 N O10
• SMILES: O([C@H](C1=C([C@@H]2[C@H]1[C@H]1c3c(OC(=O)C)ccc(OC(=O)C)c3[C@@H]2C1)C(=O)OCC)C)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Absolute configuration of the <i>p</i>-nitrobenzoate ester of the cycloadduct of (<i>S</i>)-4-hydroxy-2-pentynoate and acetic acid 8-acetoxy-1,4-dihydro-1,4-methanonapththalen-5-yl ester
• Authors of publication: Lough, Alan J.; Villeneuve, Karine; Tam, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2846 - o2847
• a: 13.5862 ± 0.0006 Å
• b: 7.302 ± 0.0003 Å
• c: 14.3462 ± 0.0007 Å
• α: 90°
• β: 114.709 ± 0.002°
• γ: 90°
• Cell volume: 1292.93 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes