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Information card for entry 1572654
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Coordinates | 1572654.cif |
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Original IUCr paper | HTML |
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 |
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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 |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1572654.html
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structural data.