Information card for entry 4026709

Structure parameters

• Chemical name: Tetramethyl 2(SR),5(SR)–bis(4–methoxyphenyl)cyclohexane–1,1,4,4–tetracarboxylate
• Formula: C28 H32 O10
• Calculated formula: C28 H32 O10
• SMILES: C1(C[C@H](C(C[C@H]1c1ccc(OC)cc1)(C(=O)OC)C(=O)OC)c1ccc(OC)cc1)(C(=O)OC)C(=O)OC.C1(C[C@@H](C(C[C@@H]1c1ccc(OC)cc1)(C(=O)OC)C(=O)OC)c1ccc(OC)cc1)(C(=O)OC)C(=O)OC
• Title of publication: (3 + 3)-Cyclodimerization of Donor-Acceptor Cyclopropanes. Three Routes to Six-Membered Rings
• Authors of publication: Olga A. Ivanova; Ekaterina M. Budynina; Alexey O. Chagarovskiy; Igor V. Trushkov; Mikhail Ya. Melnikov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8852 - 8868
• a: 16.6656 ± 0.0008 Å
• b: 9.5746 ± 0.0005 Å
• c: 18.642 ± 0.0009 Å
• α: 90°
• β: 114.9 ± 0.01°
• γ: 90°
• Cell volume: 2698.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No