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Information card for entry 2021356
Preview
Coordinates | 2021356.cif |
---|---|
Structure factors | 2021356.hkl |
Original IUCr paper | HTML |
Chemical name | (5<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,13<i>S</i>,14<i>S</i>)-3-Chloro-10,13-dimethyl-17-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthrene-2-carbaldehyde |
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Formula | C20 H27 Cl O2 |
Calculated formula | C20 H27 Cl O2 |
SMILES | C1C(=C(Cl)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CCC1=O)C)C=O |
Title of publication | Chloro‒formyl steroids as precursors for hybrid heterosteroids: synthesis, spectroscopic characterization, and molecular and supramolecular structures |
Authors of publication | Almagro, Luis; Nogueras, Manuel; Suárez, Margarita; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 12 |
a | 12.984 ± 0.002 Å |
b | 6.2961 ± 0.0011 Å |
c | 21.265 ± 0.004 Å |
α | 90° |
β | 94.306 ± 0.005° |
γ | 90° |
Cell volume | 1733.5 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0553 |
Residual factor for significantly intense reflections | 0.0419 |
Weighted residual factors for significantly intense reflections | 0.0861 |
Weighted residual factors for all reflections included in the refinement | 0.0896 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2021356.html
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Users of the data should acknowledge the original authors of the
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