Information card for entry 2237505

Structure parameters

• Chemical name: Diethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6-triene-9,10-dicarboxylate
• Formula: C28 H26 O5
• Calculated formula: C28 H26 O5
• SMILES: CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@]2(O[C@]1(c1ccccc1)c1c2cccc1)c1ccccc1
• Title of publication: Diethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6-triene-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: 3
• Pages of publication: o323
• a: 9.7126 ± 0.0003 Å
• b: 11.593 ± 0.0003 Å
• c: 12.5989 ± 0.0005 Å
• α: 115.013 ± 0.002°
• β: 107.126 ± 0.002°
• γ: 97.431 ± 0.001°
• Cell volume: 1174.6 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes