Information card for entry 2237910

Structure parameters

• Chemical name: Dimethyl 1,8-bis(4-methylphenyl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
• Formula: C28 H24 O5
• Calculated formula: C28 H24 O5
• SMILES: COC(=O)C1=C(C(=O)OC)[C@@]2(O[C@@]1(c1ccc(cc1)C)c1c2cccc1)c1ccc(cc1)C
• Title of publication: Dimethyl 1,8-bis(4-methylphenyl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
• Authors of publication: Balakrishnan, B.; Nandakumar, Meganathan; Seshadri, P. R.; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o951
• a: 8.9018 ± 0.0004 Å
• b: 25.6357 ± 0.0008 Å
• c: 11.0961 ± 0.0004 Å
• α: 90°
• β: 113.369 ± 0.001°
• γ: 90°
• Cell volume: 2324.46 ± 0.15 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: 0.093
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes