Information card for entry 2237645

Structure parameters

• Common name: Diels-Alder Adduct
• Chemical name: Diethyl 1,8-bis(4-methylphenyl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6-triene-9,10-dicarboxylate
• Formula: C30 H30 O5
• Calculated formula: C30 H30 O5
• SMILES: CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@]2(O[C@]1(c1ccc(cc1)C)c1c2cccc1)c1ccc(cc1)C
• Title of publication: Diethyl 1,8-bis(4-methylphenyl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6-triene-9,10-dicarboxylate
• Authors of publication: Balakrishnan, B.; Nandakumar, Meganathan; Seshadri, Pandamangalam R.; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o500
• a: 9.8722 ± 0.0003 Å
• b: 10.7413 ± 0.0003 Å
• c: 13.3081 ± 0.0003 Å
• α: 109.319 ± 0.001°
• β: 105.045 ± 0.001°
• γ: 90.374 ± 0.001°
• Cell volume: 1279.46 ± 0.06 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: 0.0472
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes