Information card for entry 2229304

Structure parameters

• Chemical name: Methyl 3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
• Formula: C18 H26 O2
• Calculated formula: C18 H26 O2
• SMILES: COC(=O)c1cc2c(cc1C)C(C)(C)C(CC2(C)C)C
• Title of publication: Methyl 3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate (AHTN–COOMe)
• Authors of publication: Kuhlich, Paul; Emmerling, Franziska; Piechotta, Christian; Nehls, Irene
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o485
• a: 11.5049 ± 0.0011 Å
• b: 11.9482 ± 0.0005 Å
• c: 12.1078 ± 0.0013 Å
• α: 90°
• β: 102.612 ± 0.005°
• γ: 90°
• Cell volume: 1624.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes