Information card for entry 4026707

Structure parameters

• Chemical name: Tetramethyl 2,6-bis[4-(dimethylamino) phenyl]cyclohexane-1,1,4,4- tetracarboxylate
• Formula: C30 H38 N2 O8
• Calculated formula: C30 H38 N2 O8
• SMILES: C1(C[C@@H](C(C[C@@H]1c1ccc(N(C)C)cc1)(C(=O)OC)C(=O)OC)c1ccc(N(C)C)cc1)(C(=O)OC)C(=O)OC.C1(C[C@H](C(C[C@H]1c1ccc(N(C)C)cc1)(C(=O)OC)C(=O)OC)c1ccc(N(C)C)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: 13.3529 ± 0.0015 Å
• b: 12.6154 ± 0.0015 Å
• c: 20.5522 ± 0.0019 Å
• α: 90°
• β: 99.7 ± 0.02°
• γ: 90°
• Cell volume: 3412.6 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.2241
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No