Information card for entry 2008962

Structure parameters

• Formula: C20 H20 Cl2 O5
• Calculated formula: C20 H20 Cl2 O5
• SMILES: Cl[C@@H]1[C@H]2C(=O)C=C[C@H](CC2)c2c1c(c(Cl)cc2)CC(C(=O)OC)C(=O)OC.Cl[C@H]1[C@@H]2C(=O)C=C[C@@H](CC2)c2c1c(c(Cl)cc2)CC(C(=O)OC)C(=O)OC
• Title of publication: Dimethyl 2-(5,8-dichloro-10-oxotricyclo[7.3.2.0^2,7^]tetradeca-2(7),3,5,11-tetraen-6-ylmethyl)malonate
• Authors of publication: Meinhardt, Sven; Schürmann, Markus; Preut, Hans; Eilbracht, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: IUC9900110
• a: 8.043 ± 0.001 Å
• b: 13.288 ± 0.002 Å
• c: 17.629 ± 0.002 Å
• α: 90°
• β: 96.34 ± 0.03°
• γ: 90°
• Cell volume: 1872.6 ± 0.4 ų
• Cell temperature: 291 ± 1 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No