Information card for entry 4033769

Structure parameters

• Chemical name: Dimethyl trans-1,4-dimethyl-1,4-dihydronaphthalene-1,4-dicarboxylate
• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: [C@]1(C=C[C@@](c2c1cccc2)(C)C(=O)OC)(C)C(=O)OC.[C@@]1(C=C[C@](c2c1cccc2)(C)C(=O)OC)(C)C(=O)OC
• Title of publication: C-C Bond-Forming and Bond-Breaking Processes from the Reaction of Diesters with Me₃SnLi. Synthesis of Complex Bridged Polycycles and Dialkyl Aromatic Compounds.
• Authors of publication: Martínez-García, Lucas; Lobato, Rubén; Prado, Gustavo; Monje, Pablo; Sardina, F. Javier; Paleo, M. Rita
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1887 - 1897
• a: 13.2165 ± 0.0009 Å
• b: 11.0383 ± 0.0008 Å
• c: 19.3944 ± 0.0013 Å
• α: 90°
• β: 99.147 ± 0.004°
• γ: 90°
• Cell volume: 2793.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No