Information card for entry 1572654

Structure parameters

• Chemical name: (1<i>R</i>,2<i>S</i>,4a<i>R</i>,6<i>S</i>,8<i>R</i>,8a<i>S</i>)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
• Formula: C18 H28 O4
• Calculated formula: C18 H28 O4
• Title of publication: (1R,2S,4aR,6S,8R,8aS)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
• Authors of publication: Botha, Christo J.; Fouche, Gerda; Malan, Frederick P.
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 9
• Pages of publication: x240885
• a: 7.341 ± 0.0001 Å
• b: 7.341 ± 0.0001 Å
• c: 64.8549 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3495.05 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No