Information card for entry 2227451

Structure parameters

• Chemical name: 3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-2-naphthoic acid
• Formula: C17 H24 O2
• Calculated formula: C17 H24 O2
• SMILES: O=C(c1cc2C(C)(C)CC(C(c2cc1C)(C)C)C)O
• Title of publication: 3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-2-naphthoic acid (AHTN‒COOH)
• Authors of publication: Kuhlich, Paul; Göstl, Robert; Metzinger, Ramona; Piechotta, Christian; Nehls, Irene
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2687
• a: 8.9718 ± 0.0002 Å
• b: 10.1447 ± 0.0003 Å
• c: 17.7058 ± 0.0005 Å
• α: 90°
• β: 112.31 ± 0.0019°
• γ: 90°
• Cell volume: 1490.88 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes