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Information card for entry 2241131
Preview
Coordinates | 2241131.cif |
---|---|
Structure factors | 2241131.hkl |
Original paper (by DOI) | HTML |
Chemical name | 2-[(1<i>R</i>,2<i>R</i>,4a<i>S</i>,8a<i>S</i>)-2-Hydroxy-2,5,5,8a-\ tetramethyldecahydronaphthalen-1-yl]-<i>N</i>-(<i>o</i>-tolyl)acetamide |
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Formula | C23 H35 N O2 |
Calculated formula | C23 H35 N O2 |
SMILES | O[C@]1([C@H](CC(=O)Nc2c(cccc2)C)[C@@]2([C@@H](CC1)C(CCC2)(C)C)C)C |
Title of publication | Crystal structure of 2-[(1<i>R</i>,2<i>R</i>,4a<i>S</i>,8a<i>S</i>)-2-hydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]-<i>N</i>-(<i>o</i>-tolyl)acetamide |
Authors of publication | Li, Dang-Dang; Shi, Xin-Wei; Lu, Qiang-Qiang; Li, Sheng-Kun |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 10 |
Pages of publication | o788 - o789 |
a | 6.3001 ± 0.0005 Å |
b | 13.2663 ± 0.001 Å |
c | 12.7082 ± 0.001 Å |
α | 90° |
β | 96.983 ± 0.002° |
γ | 90° |
Cell volume | 1054.26 ± 0.14 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0501 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.0897 |
Weighted residual factors for all reflections included in the refinement | 0.0954 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2241131.html
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Users of the data should acknowledge the original authors of the
structural data.